vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.16 09:00:39 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.662 0.002- 17 2.77 18 2.77 19 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77 5 2.77 2 0.410 0.912 0.002- 21 2.77 19 2.77 23 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77 1 2.77 3 0.410 0.662 0.002- 19 2.77 25 2.77 26 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77 4 2.77 4 0.160 0.912 0.002- 23 2.77 26 2.77 32 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 5 0.910 0.412 0.002- 20 2.77 24 2.77 18 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77 1 2.77 6 0.910 0.162 0.002- 24 2.77 32 2.77 29 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 7 0.660 0.412 0.002- 18 2.77 29 2.77 25 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77 3 2.77 8 0.160 0.162 0.002- 22 2.77 23 2.77 24 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 5 2.77 9 0.910 0.912 0.002- 32 2.77 28 2.77 30 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77 12 2.77 10 0.910 0.662 0.002- 28 2.77 20 2.77 17 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77 11 2.77 11 0.660 0.912 0.002- 30 2.77 17 2.77 21 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77 10 2.77 12 0.160 0.662 0.002- 26 2.77 27 2.77 28 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77 14 2.77 13 0.660 0.162 0.002- 29 2.77 30 2.77 31 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77 14 2.77 14 0.410 0.412 0.002- 25 2.77 31 2.77 27 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 15 0.410 0.162 0.002- 31 2.77 21 2.77 22 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77 11 2.77 16 0.160 0.412 0.002- 27 2.77 22 2.77 20 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 17 0.743 0.745 0.080- 40 2.76 38 2.77 36 2.77 1 2.77 11 2.77 10 2.77 30 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 18 0.743 0.495 0.080- 36 2.76 41 2.77 7 2.77 1 2.77 5 2.77 17 2.77 29 2.77 25 2.77 20 2.77 19 2.77 24 2.77 44 2.77 19 0.493 0.745 0.080- 38 2.76 45 2.77 3 2.77 2 2.77 1 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 23 2.77 41 2.77 20 0.993 0.495 0.080- 36 2.76 5 2.77 10 2.77 16 2.77 28 2.77 24 2.77 18 2.77 27 2.77 17 2.77 22 2.77 35 2.77 34 2.78 21 0.493 0.995 0.080- 39 2.77 37 2.77 2 2.77 15 2.77 11 2.77 19 2.77 31 2.77 30 2.77 23 2.77 22 2.77 17 2.77 38 2.77 22 0.243 0.245 0.080- 35 2.77 39 2.77 8 2.77 16 2.77 15 2.77 23 2.77 27 2.77 24 2.77 31 2.77 20 2.77 21 2.77 33 2.78 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 4 2.77 8 2.77 2 2.77 26 2.77 22 2.77 32 2.77 21 2.77 24 2.77 19 2.77 24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 6 2.77 5 2.77 8 2.77 32 2.77 20 2.77 22 2.77 29 2.77 23 2.77 18 2.77 25 0.493 0.495 0.080- 41 2.76 42 2.77 14 2.77 3 2.77 7 2.77 19 2.77 31 2.77 27 2.77 18 2.77 29 2.77 26 2.77 43 2.78 26 0.243 0.745 0.080- 45 2.76 12 2.77 4 2.77 3 2.77 27 2.77 23 2.77 28 2.77 19 2.77 32 2.77 25 2.77 47 2.77 43 2.78 27 0.243 0.495 0.080- 16 2.77 12 2.77 14 2.77 22 2.77 26 2.77 25 2.77 20 2.77 28 2.77 31 2.77 43 2.78 34 2.78 33 2.78 28 0.993 0.745 0.080- 40 2.76 47 2.77 10 2.77 9 2.77 12 2.77 20 2.77 32 2.77 26 2.77 17 2.77 30 2.77 27 2.77 34 2.79 29 0.743 0.245 0.080- 44 2.76 48 2.77 42 2.77 13 2.77 7 2.77 6 2.77 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.77 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 11 2.77 13 2.77 9 2.77 29 2.77 17 2.77 32 2.77 21 2.77 28 2.77 31 2.77 31 0.493 0.245 0.080- 42 2.77 37 2.77 15 2.77 14 2.77 13 2.77 21 2.77 25 2.77 22 2.77 29 2.77 27 2.77 30 2.77 33 2.78 32 0.993 0.995 0.080- 46 2.76 48 2.76 9 2.77 6 2.77 4 2.77 24 2.77 28 2.77 23 2.77 30 2.77 29 2.77 26 2.77 47 2.78 33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 39 2.78 31 2.78 22 2.78 27 2.78 49 2.80 51 2.80 50 2.81 34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 40 2.78 27 2.78 36 2.78 20 2.78 28 2.79 55 2.79 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.77 36 2.77 24 2.77 39 2.77 33 2.77 34 2.77 20 2.77 44 2.77 46 2.78 51 2.80 58 2.80 57 2.81 36 0.827 0.577 0.158- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.77 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 52 2.80 56 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.326 0.078 0.158- 23 2.76 21 2.77 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.826 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 54 2.80 55 2.80 56 2.81 41 0.577 0.578 0.158- 25 2.76 18 2.77 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77 43 2.77 62 2.80 64 2.81 60 2.82 42 0.576 0.328 0.158- 41 2.77 31 2.77 29 2.77 33 2.77 25 2.77 44 2.77 37 2.77 43 2.77 48 2.77 49 2.80 60 2.81 52 2.82 43 0.326 0.578 0.158- 34 2.76 47 2.77 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78 26 2.78 62 2.81 49 2.81 53 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77 35 2.77 58 2.80 60 2.81 59 2.81 45 0.326 0.828 0.158- 26 2.76 19 2.77 43 2.77 23 2.77 47 2.77 39 2.77 38 2.77 41 2.77 46 2.77 63 2.80 61 2.80 62 2.81 46 0.076 0.078 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 39 2.77 45 2.77 47 2.77 35 2.78 57 2.80 63 2.81 59 2.81 47 0.077 0.827 0.158- 34 2.76 43 2.77 28 2.77 45 2.77 40 2.77 26 2.77 46 2.77 48 2.78 32 2.78 54 2.80 63 2.80 53 2.81 48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 52 2.81 59 2.81 49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80 33 2.81 51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.80 55 2.80 53 2.80 49 2.80 33 2.80 34 2.81 52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81 42 2.82 53 0.159 0.662 0.238- 68 2.50 63 2.77 54 2.77 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81 47 2.81 43 2.81 54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80 47 2.80 55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80 40 2.80 56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 60 2.75 59 2.76 64 2.77 51 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.910 0.160 0.237- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81 44 2.81 60 0.661 0.410 0.237- 65 2.67 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81 41 2.82 61 0.410 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.41 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80 43 2.81 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.660 0.660 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 61 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.594 0.339 0.317- 71 1.52 66 2.24 60 2.67 66 0.448 0.570 0.314- 69 0.94 65 2.24 62 2.41 67 0.243 0.520 0.324- 70 0.87 68 1.36 68 0.137 0.654 0.323- 70 0.84 67 1.36 53 2.50 69 0.446 0.537 0.344- 66 0.94 70 0.157 0.573 0.316- 68 0.84 67 0.87 71 0.606 0.380 0.366- 65 1.52 72 0.356 0.485 0.366- 73 1.08 73 0.459 0.456 0.378- 72 1.08 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.659601420 0.661888110 0.002173760 0.409601420 0.911888110 0.002173760 0.409601420 0.661888110 0.002173760 0.159601420 0.911888110 0.002173760 0.909601420 0.411888110 0.002173760 0.909601420 0.161888110 0.002173760 0.659601420 0.411888110 0.002173760 0.159601420 0.161888110 0.002173760 0.909601420 0.911888110 0.002173760 0.909601420 0.661888110 0.002173760 0.659601420 0.911888110 0.002173760 0.159601420 0.661888110 0.002173760 0.659601420 0.161888110 0.002173760 0.409601420 0.411888110 0.002173760 0.409601420 0.161888110 0.002173760 0.159601420 0.411888110 0.002173760 0.742933330 0.745220020 0.080070380 0.742933330 0.495220020 0.080070380 0.492933330 0.745220020 0.080070380 0.992933330 0.495220020 0.080070380 0.492933330 0.995220020 0.080070380 0.242933330 0.245220020 0.080070380 0.242933330 0.995220020 0.080070380 0.992933330 0.245220020 0.080070380 0.492933330 0.495220020 0.080070380 0.242933330 0.745220020 0.080070380 0.242933330 0.495220020 0.080070380 0.992933330 0.745220020 0.080070380 0.742933330 0.245220020 0.080070380 0.742933330 0.995220020 0.080070380 0.492933330 0.245220020 0.080070380 0.992933330 0.995220020 0.080070380 0.326645240 0.328117570 0.158267080 0.076999600 0.577900660 0.158425550 0.076714060 0.328024390 0.157906690 0.826546880 0.577496210 0.157677520 0.576696880 0.078005570 0.157746340 0.576550240 0.827678020 0.157778440 0.326446330 0.077806570 0.157729600 0.826394600 0.827987660 0.157703490 0.576589510 0.577557660 0.157778800 0.576382150 0.328166110 0.157829000 0.326152510 0.578036300 0.158397930 0.826665510 0.327540750 0.157760620 0.326469510 0.827780840 0.157756870 0.076212880 0.077903840 0.157643760 0.076686330 0.827399930 0.158075560 0.826558510 0.078158570 0.157685170 0.412536600 0.408973750 0.237354990 0.411067240 0.158722480 0.236943180 0.159950240 0.408803570 0.237437220 0.660728510 0.159618390 0.237174730 0.159101060 0.661818110 0.237843770 0.908601600 0.911830300 0.236827980 0.907791420 0.661093300 0.236684500 0.659768970 0.910394480 0.237099350 0.160322420 0.159326110 0.236954570 0.909504150 0.410053750 0.237010550 0.910364330 0.160248390 0.237221610 0.661288240 0.410086570 0.237406490 0.410417150 0.910023480 0.237118320 0.411921600 0.660735480 0.237356870 0.160614150 0.911216390 0.236988690 0.660172150 0.660239660 0.237219230 0.593662510 0.339469480 0.317178390 0.448118970 0.570309300 0.314483740 0.243395240 0.519800480 0.324083000 0.137081150 0.653581840 0.323386760 0.446492510 0.536861020 0.344081860 0.156916790 0.572581300 0.315691340 0.605833140 0.380480740 0.366038170 0.356142320 0.484998650 0.366104960 0.459104870 0.455761560 0.378022410 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.65960142 0.66188811 0.00217376 0.40960142 0.91188811 0.00217376 0.40960142 0.66188811 0.00217376 0.15960142 0.91188811 0.00217376 0.90960142 0.41188811 0.00217376 0.90960142 0.16188811 0.00217376 0.65960142 0.41188811 0.00217376 0.15960142 0.16188811 0.00217376 0.90960142 0.91188811 0.00217376 0.90960142 0.66188811 0.00217376 0.65960142 0.91188811 0.00217376 0.15960142 0.66188811 0.00217376 0.65960142 0.16188811 0.00217376 0.40960142 0.41188811 0.00217376 0.40960142 0.16188811 0.00217376 0.15960142 0.41188811 0.00217376 0.74293333 0.74522002 0.08007038 0.74293333 0.49522002 0.08007038 0.49293333 0.74522002 0.08007038 0.99293333 0.49522002 0.08007038 0.49293333 0.99522002 0.08007038 0.24293333 0.24522002 0.08007038 0.24293333 0.99522002 0.08007038 0.99293333 0.24522002 0.08007038 0.49293333 0.49522002 0.08007038 0.24293333 0.74522002 0.08007038 0.24293333 0.49522002 0.08007038 0.99293333 0.74522002 0.08007038 0.74293333 0.24522002 0.08007038 0.74293333 0.99522002 0.08007038 0.49293333 0.24522002 0.08007038 0.99293333 0.99522002 0.08007038 0.32664524 0.32811757 0.15826708 0.07699960 0.57790066 0.15842555 0.07671406 0.32802439 0.15790669 0.82654688 0.57749621 0.15767752 0.57669688 0.07800557 0.15774634 0.57655024 0.82767802 0.15777844 0.32644633 0.07780657 0.15772960 0.82639460 0.82798766 0.15770349 0.57658951 0.57755766 0.15777880 0.57638215 0.32816611 0.15782900 0.32615251 0.57803630 0.15839793 0.82666551 0.32754075 0.15776062 0.32646951 0.82778084 0.15775687 0.07621288 0.07790384 0.15764376 0.07668633 0.82739993 0.15807556 0.82655851 0.07815857 0.15768517 0.41253660 0.40897375 0.23735499 0.41106724 0.15872248 0.23694318 0.15995024 0.40880357 0.23743722 0.66072851 0.15961839 0.23717473 0.15910106 0.66181811 0.23784377 0.90860160 0.91183030 0.23682798 0.90779142 0.66109330 0.23668450 0.65976897 0.91039448 0.23709935 0.16032242 0.15932611 0.23695457 0.90950415 0.41005375 0.23701055 0.91036433 0.16024839 0.23722161 0.66128824 0.41008657 0.23740649 0.41041715 0.91002348 0.23711832 0.41192160 0.66073548 0.23735687 0.16061415 0.91121639 0.23698869 0.66017215 0.66023966 0.23721923 0.59366251 0.33946948 0.31717839 0.44811897 0.57030930 0.31448374 0.24339524 0.51980048 0.32408300 0.13708115 0.65358184 0.32338676 0.44649251 0.53686102 0.34408186 0.15691679 0.57258130 0.31569134 0.60583314 0.38048074 0.36603817 0.35614232 0.48499865 0.36610496 0.45910487 0.45576156 0.37802241 position of ions in cartesian coordinates (Angst): 10.98207709 6.35514264 0.06315297 9.59621464 8.75552669 0.06315297 8.21035240 6.35514264 0.06315297 6.82448996 8.75552669 0.06315297 12.36793953 3.95475859 0.06315297 10.98207730 1.55437455 0.06315297 9.59621485 3.95475859 0.06315297 2.66690325 1.55437455 0.06315297 15.13966400 8.75552669 0.06315297 13.75380177 6.35514264 0.06315297 12.36793932 8.75552669 0.06315297 5.43862772 6.35514264 0.06315297 8.21035262 1.55437455 0.06315297 6.82449017 3.95475859 0.06315297 5.43862793 1.55437455 0.06315297 4.05276549 3.95475859 0.06315297 12.36791572 7.15525699 2.32623771 10.98205349 4.75487294 2.32623771 9.59619104 7.15525699 2.32623771 13.75377817 4.75487294 2.32623771 10.98205328 9.55564104 2.32623771 4.05274189 2.35448890 2.32623771 8.21032859 9.55564104 2.32623771 12.36791594 2.35448890 2.32623771 8.21032881 4.75487294 2.32623771 6.82446636 7.15525699 2.32623771 5.43860412 4.75487294 2.32623771 15.13964041 7.15525699 2.32623771 9.59619125 2.35448890 2.32623771 13.75377796 9.55564104 2.32623771 6.82446657 2.35448890 2.32623771 16.52550264 9.55564104 2.32623771 5.44038569 3.15043272 4.59804050 4.05724957 5.54873410 4.60264444 2.66890747 3.14953805 4.58757030 12.36516231 5.54485076 4.58091236 6.82619980 0.74897330 4.58291175 10.98034497 7.94698046 4.58384433 4.05059415 0.74706260 4.58242541 13.75206056 7.94995348 4.58166685 9.59425090 5.54544077 4.58385479 8.20946260 3.15089878 4.58531322 6.82033456 5.55003645 4.60184201 10.98086222 3.14489436 4.58332662 8.20829522 7.94796769 4.58321767 1.27682044 0.74799654 4.57993155 5.43686284 7.94431037 4.59247638 9.59723854 0.75044234 4.58113461 6.84087661 3.92677626 6.89573509 5.43733082 1.52397964 6.88377102 4.03953383 3.92514227 6.89812407 8.21026647 1.53258175 6.89049810 5.43269224 6.35447053 6.90993533 15.12825864 8.75497162 6.88042418 13.72932849 6.34751124 6.87625574 12.36151707 8.74118555 6.88830813 2.66069459 1.52977541 6.88410192 12.35669243 3.93714592 6.88572828 10.98144590 1.53863072 6.89186008 9.60492971 3.93746104 6.89723129 9.59492207 8.73762338 6.88885926 8.22968646 6.34407562 6.89578971 6.83199435 8.74907715 6.88509319 10.97926661 6.33931499 6.89179093 8.46370786 3.25942850 9.21479744 8.12973012 5.47584538 9.13651135 5.57998580 4.99088312 9.41539302 5.14290239 6.27538969 9.39516556 7.92627889 5.15469051 9.99640815 4.91379576 5.49766007 9.17159505 8.82598623 3.65319959 10.63429192 6.63707909 4.65673209 10.63623233 7.61654014 4.37601111 10.98246301 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4585 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.4300984E+04 (-0.2545401E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14378.710707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321335 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407139.75193377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45430111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00171977 eigenvalues EBANDS = 2426.73600630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4300.98365745 eV energy without entropy = 4300.98537722 energy(sigma->0) = 4300.98423070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4379700E+04 (-0.3979693E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14378.710707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321335 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407139.75193377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45430111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00251990 eigenvalues EBANDS = -1952.96848929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.71659847 eV energy without entropy = -78.71911837 energy(sigma->0) = -78.71743844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3301476E+03 (-0.3082643E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14378.710707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321335 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407139.75193377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45430111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00581434 eigenvalues EBANDS = -2283.11940598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86422072 eV energy without entropy = -408.87003506 energy(sigma->0) = -408.86615884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8757308E+01 (-0.8661305E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14378.710707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321335 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407139.75193377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45430111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00657103 eigenvalues EBANDS = -2291.87747101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62152906 eV energy without entropy = -417.62810009 energy(sigma->0) = -417.62371941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3071736E+00 (-0.3064672E+00) number of electron 674.0000011 magnetization 69.8478306 augmentation part 188.8278198 magnetization 54.0407389 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14378.710707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12420E+02 rms(broyden)= 0.12420E+02 rms(prec ) = 0.12485E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321335 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407139.75193377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45430111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00711098 eigenvalues EBANDS = -2292.18518456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92870266 eV energy without entropy = -417.93581364 energy(sigma->0) = -417.93107299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4862802E+02 (-0.1115583E+02) number of electron 674.0000011 magnetization 66.7377544 augmentation part 200.2563489 magnetization 51.1337778 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.916686 electrons x Angstroem Tr[quadrupol] -14366.933526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024584 eV added-field ion interaction 4.682489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85552E+01 rms(broyden)= 0.85539E+01 rms(prec ) = 0.92431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 0.9964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31024260 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406374.41608554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.50887027 PAW double counting = 53852.36121298 -52145.35292183 entropy T*S EENTRO = -0.00689411 eigenvalues EBANDS = -2930.73697177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.30068088 eV energy without entropy = -369.29378676 energy(sigma->0) = -369.29838284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13396 total energy-change (2. order) :-0.8440810E+03 (-0.9698532E+02) number of electron 674.0000010 magnetization 64.8520505 augmentation part 176.6784141 magnetization 56.7822579 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -9.970096 electrons x Angstroem Tr[quadrupol] -14374.656687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -2.908086 eV added-field ion interaction -437.640716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17894E+02 rms(broyden)= 0.17893E+02 rms(prec ) = 0.24667E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6679 1.1827 0.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 913.10353594 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407372.55779071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64786440 PAW double counting = 59998.60800168 -58326.96800922 entropy T*S EENTRO = 0.00477997 eigenvalues EBANDS = -2286.25191534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1213.38166675 eV energy without entropy = -1213.38644671 energy(sigma->0) = -1213.38326007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) : 0.6739596E+03 (-0.1790534E+02) number of electron 674.0000011 magnetization 62.0537550 augmentation part 192.4865234 magnetization 48.0331585 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 1.800583 electrons x Angstroem Tr[quadrupol] -14379.283165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094849 eV added-field ion interaction 62.920347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11023E+02 rms(broyden)= 0.11023E+02 rms(prec ) = 0.12394E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6832 1.5667 0.2887 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.47783504 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407028.95124568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89674077 PAW double counting = 63201.47509817 -61558.66465575 entropy T*S EENTRO = -0.00369442 eigenvalues EBANDS = -2431.68396767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -539.42202301 eV energy without entropy = -539.41832859 energy(sigma->0) = -539.42079154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) : 0.1008701E+03 (-0.1004741E+02) number of electron 674.0000011 magnetization 59.6540898 augmentation part 198.5520763 magnetization 46.4546954 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.953947 electrons x Angstroem Tr[quadrupol] -14351.364227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026623 eV added-field ion interaction -41.873825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75249E+01 rms(broyden)= 0.75247E+01 rms(prec ) = 0.10376E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7549 1.8877 0.5399 0.4602 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.75188983 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406178.55512643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.28413600 PAW double counting = 67520.40029428 -65909.95600696 entropy T*S EENTRO = 0.00376764 eigenvalues EBANDS = -3048.51277814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -438.55195725 eV energy without entropy = -438.55572489 energy(sigma->0) = -438.55321313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) : 0.5279341E+02 (-0.5509065E+01) number of electron 674.0000011 magnetization 58.1237956 augmentation part 199.7302405 magnetization 44.0336098 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -3.725106 electrons x Angstroem Tr[quadrupol] -14393.573441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.405962 eV added-field ion interaction -185.743508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47923E+01 rms(broyden)= 0.47923E+01 rms(prec ) = 0.72293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7087 1.9067 0.5790 0.5790 0.3412 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1167.50286771 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407136.46537639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.83785821 PAW double counting = 68812.92253016 -67196.70608046 entropy T*S EENTRO = -0.00248557 eigenvalues EBANDS = -1899.87973244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75855223 eV energy without entropy = -385.75606666 energy(sigma->0) = -385.75772371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) : 0.3024873E+02 (-0.2656694E+01) number of electron 674.0000011 magnetization 56.5053331 augmentation part 200.7260478 magnetization 39.4920836 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -2.170151 electrons x Angstroem Tr[quadrupol] -14409.510074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.137781 eV added-field ion interaction -114.684318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39163E+01 rms(broyden)= 0.39158E+01 rms(prec ) = 0.47952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 2.2272 0.6183 0.5196 0.5196 0.1386 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.83023900 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407373.22857542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 384.62391518 PAW double counting = 69311.39980139 -67694.31549200 entropy T*S EENTRO = -0.00915515 eigenvalues EBANDS = -1708.84242073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.50982120 eV energy without entropy = -355.50066605 energy(sigma->0) = -355.50676948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) : 0.3714172E+01 (-0.9475334E+00) number of electron 674.0000012 magnetization 55.4789828 augmentation part 200.8735449 magnetization 40.1592321 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.058724 electrons x Angstroem Tr[quadrupol] -14401.604023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032792 eV added-field ion interaction -59.108451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28830E+01 rms(broyden)= 0.28829E+01 rms(prec ) = 0.35455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6859 2.2003 0.5691 0.5691 0.5209 0.5209 0.1379 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.51109462 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -407185.99337834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.89513829 PAW double counting = 70329.14089380 -68719.49303849 entropy T*S EENTRO = -0.00069077 eigenvalues EBANDS = -1937.88753531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.79564966 eV energy without entropy = -351.79495889 energy(sigma->0) = -351.79541940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.3760611E+01 (-0.4021712E+00) number of electron 674.0000012 magnetization 54.6565242 augmentation part 201.6309984 magnetization 39.0583400 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.203478 electrons x Angstroem Tr[quadrupol] -14389.771911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -8.931724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19491E+01 rms(broyden)= 0.19479E+01 rms(prec ) = 0.22749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6390 2.1583 0.5872 0.5872 0.5351 0.5351 0.3462 0.1382 0.2246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.71940222 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406912.07198812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.74299151 PAW double counting = 70072.24449951 -68462.04580797 entropy T*S EENTRO = -0.00926408 eigenvalues EBANDS = -2258.64673811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -348.03503850 eV energy without entropy = -348.02577442 energy(sigma->0) = -348.03195047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.6684616E+00 (-0.1467989E+00) number of electron 674.0000012 magnetization 53.0260729 augmentation part 201.4231716 magnetization 37.1182953 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.053608 electrons x Angstroem Tr[quadrupol] -14386.094217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.513109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14714E+01 rms(broyden)= 0.14710E+01 rms(prec ) = 0.16890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6563 2.1468 0.7697 0.7697 0.5703 0.5703 0.4435 0.1380 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16536301 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406842.72124982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.89991275 PAW double counting = 69872.47963861 -68260.25656699 entropy T*S EENTRO = -0.00847555 eigenvalues EBANDS = -2340.29398869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -348.70350014 eV energy without entropy = -348.69502459 energy(sigma->0) = -348.70067496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.5376549E+01 (-0.1587819E+00) number of electron 674.0000012 magnetization 50.6691215 augmentation part 201.4351384 magnetization 34.9989166 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.439816 electrons x Angstroem Tr[quadrupol] -14380.117157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005659 eV added-field ion interaction 15.369129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13443E+01 rms(broyden)= 0.13441E+01 rms(prec ) = 0.14953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6841 2.1910 0.9854 0.9854 0.6073 0.6073 0.5192 0.1381 0.3194 0.2779 0.2104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.01580796 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406738.25772207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54670598 PAW double counting = 69840.59129782 -68226.46495904 entropy T*S EENTRO = -0.01069134 eigenvalues EBANDS = -2460.53235540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.08004954 eV energy without entropy = -354.06935820 energy(sigma->0) = -354.07648576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.5627671E+01 (-0.1456382E+00) number of electron 674.0000011 magnetization 47.7368198 augmentation part 201.2852919 magnetization 31.9953543 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.710742 electrons x Angstroem Tr[quadrupol] -14374.427951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014779 eV added-field ion interaction 41.801228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93147E+00 rms(broyden)= 0.93130E+00 rms(prec ) = 0.96871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7246 2.2752 1.2181 1.2181 0.6372 0.6372 0.6091 0.4645 0.1380 0.3128 0.2559 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.43878755 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406638.17441300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80673258 PAW double counting = 69950.39082557 -68334.86472799 entropy T*S EENTRO = -0.00603639 eigenvalues EBANDS = -2589.33075566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.70772081 eV energy without entropy = -359.70168442 energy(sigma->0) = -359.70570868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.6908839E+01 (-0.2359473E+00) number of electron 674.0000011 magnetization 45.6617678 augmentation part 200.7150415 magnetization 30.9060050 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.831842 electrons x Angstroem Tr[quadrupol] -14371.596689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020244 eV added-field ion interaction 53.887397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10659E+01 rms(broyden)= 0.10650E+01 rms(prec ) = 0.11546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7216 2.3348 1.3691 1.3691 0.6530 0.6530 0.5335 0.5335 0.1380 0.3594 0.2828 0.2198 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.51949050 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406612.15021385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.20391411 PAW double counting = 69984.77707387 -68367.06641032 entropy T*S EENTRO = 0.00180682 eigenvalues EBANDS = -2631.93408698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.61655932 eV energy without entropy = -366.61836615 energy(sigma->0) = -366.61716160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.1629764E+01 (-0.1082888E+00) number of electron 674.0000011 magnetization 44.8965714 augmentation part 200.6426781 magnetization 30.5258548 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.961474 electrons x Angstroem Tr[quadrupol] -14368.578867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027045 eV added-field ion interaction 65.153738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10018E+01 rms(broyden)= 0.10017E+01 rms(prec ) = 0.12104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 2.2996 1.3961 1.3961 0.6890 0.6890 0.4525 0.4525 0.4701 0.1380 0.3024 0.3024 0.2776 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.77903054 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406564.60276231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.01752076 PAW double counting = 69953.20260072 -68334.25777351 entropy T*S EENTRO = -0.01022095 eigenvalues EBANDS = -2693.40658528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.24632349 eV energy without entropy = -368.23610254 energy(sigma->0) = -368.24291651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.5225842E+00 (-0.3016855E-01) number of electron 674.0000011 magnetization 42.4017241 augmentation part 200.6531078 magnetization 28.4292925 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.008741 electrons x Angstroem Tr[quadrupol] -14367.791539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029769 eV added-field ion interaction 62.337335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98296E+00 rms(broyden)= 0.98294E+00 rms(prec ) = 0.12072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7229 1.9114 1.9114 1.1981 0.9120 0.9120 0.5669 0.5669 0.6123 0.1380 0.3733 0.3149 0.2752 0.2263 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.95990368 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406556.99496186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99637618 PAW double counting = 69909.83591046 -68290.42203708 entropy T*S EENTRO = -0.01273938 eigenvalues EBANDS = -2699.16322623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.76890771 eV energy without entropy = -368.75616833 energy(sigma->0) = -368.76466125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.4133863E+01 (-0.1243576E+00) number of electron 674.0000011 magnetization 40.8293999 augmentation part 200.6982760 magnetization 27.8410583 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.961556 electrons x Angstroem Tr[quadrupol] -14367.914750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027049 eV added-field ion interaction 56.552465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99629E+00 rms(broyden)= 0.99563E+00 rms(prec ) = 0.12102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.1814 2.1814 0.9993 0.9993 0.7704 0.7704 0.5714 0.5714 0.1380 0.3302 0.3302 0.3423 0.2384 0.2165 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.17775288 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406572.93344412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30328083 PAW double counting = 69773.10187418 -68152.16624267 entropy T*S EENTRO = -0.01030414 eigenvalues EBANDS = -2680.40755455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.90277106 eV energy without entropy = -372.89246691 energy(sigma->0) = -372.89933634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.1990934E+01 (-0.3885032E-01) number of electron 674.0000011 magnetization 37.0794472 augmentation part 200.5272537 magnetization 24.6042074 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.847952 electrons x Angstroem Tr[quadrupol] -14368.999786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021035 eV added-field ion interaction 49.871053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83240E+00 rms(broyden)= 0.83224E+00 rms(prec ) = 0.10421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7675 2.4756 2.4756 1.1858 1.1858 0.8115 0.6017 0.6017 0.6449 0.5038 0.3719 0.3719 0.1380 0.2545 0.2545 0.2015 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.50235536 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406603.51157072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.77229412 PAW double counting = 69702.24367143 -68080.52039310 entropy T*S EENTRO = -0.01817974 eigenvalues EBANDS = -2644.39374903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.89370514 eV energy without entropy = -374.87552540 energy(sigma->0) = -374.88764522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12348 total energy-change (2. order) :-0.3986253E+01 (-0.1176430E+00) number of electron 674.0000011 magnetization 33.6489445 augmentation part 200.5529403 magnetization 22.5547150 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.641236 electrons x Angstroem Tr[quadrupol] -14370.776259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012029 eV added-field ion interaction 37.713363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87123E+00 rms(broyden)= 0.87113E+00 rms(prec ) = 0.10865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 2.7340 2.7340 1.3074 1.3074 0.6303 0.6303 0.6411 0.6411 0.5939 0.5939 0.3652 0.1380 0.3056 0.2738 0.2365 0.1997 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.35367154 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406645.79539828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.08501324 PAW double counting = 69615.33522372 -67993.16874684 entropy T*S EENTRO = -0.01763248 eigenvalues EBANDS = -2591.70395582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.87995839 eV energy without entropy = -378.86232591 energy(sigma->0) = -378.87408090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12242 total energy-change (2. order) :-0.2431365E+01 (-0.8877093E-01) number of electron 674.0000011 magnetization 30.5807422 augmentation part 200.3903955 magnetization 20.8886534 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.399150 electrons x Angstroem Tr[quadrupol] -14373.765348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004661 eV added-field ion interaction 21.093566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66699E+00 rms(broyden)= 0.66689E+00 rms(prec ) = 0.78437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 3.1135 2.6524 1.3785 1.3785 0.6540 0.6540 0.7319 0.7319 0.5997 0.5997 0.1380 0.3598 0.3158 0.3158 0.2451 0.2451 0.1997 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.74124315 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406709.92631370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45623018 PAW double counting = 69512.29112210 -67889.27343118 entropy T*S EENTRO = -0.01073778 eigenvalues EBANDS = -2512.62130273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31132341 eV energy without entropy = -381.30058563 energy(sigma->0) = -381.30774415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11863 total energy-change (2. order) :-0.2548163E+01 (-0.5745436E-01) number of electron 674.0000011 magnetization 28.2052078 augmentation part 200.2773813 magnetization 19.5430332 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.176371 electrons x Angstroem Tr[quadrupol] -14376.349282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 8.794306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60030E+00 rms(broyden)= 0.60021E+00 rms(prec ) = 0.69352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 3.6431 2.4816 1.4684 1.4684 0.7972 0.7972 0.6910 0.6910 0.6315 0.6315 0.3711 0.3711 0.3597 0.1380 0.2584 0.2584 0.2266 0.1990 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44573408 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406758.20102716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.57555143 PAW double counting = 69461.03560226 -67837.74524415 entropy T*S EENTRO = -0.00916637 eigenvalues EBANDS = -2452.99280329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85948667 eV energy without entropy = -383.85032030 energy(sigma->0) = -383.85643121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11457 total energy-change (2. order) :-0.1372484E+01 (-0.3188841E-01) number of electron 674.0000011 magnetization 24.4257078 augmentation part 200.2523358 magnetization 16.6116945 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.082899 electrons x Angstroem Tr[quadrupol] -14378.274207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction 7.101688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54503E+00 rms(broyden)= 0.54503E+00 rms(prec ) = 0.61602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 4.5912 2.4472 1.6089 1.6089 0.9930 0.9930 0.6308 0.6308 0.6693 0.6693 0.4946 0.4000 0.1380 0.3561 0.3088 0.2615 0.2384 0.1997 0.1997 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75382482 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406788.25423416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51348908 PAW double counting = 69457.22219955 -67834.20471158 entropy T*S EENTRO = -0.01489468 eigenvalues EBANDS = -2421.27951057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23197101 eV energy without entropy = -385.21707633 energy(sigma->0) = -385.22700611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12588 total energy-change (2. order) :-0.1908035E+01 (-0.7061982E-01) number of electron 674.0000011 magnetization 20.0349018 augmentation part 200.1616386 magnetization 14.0585118 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.255674 electrons x Angstroem Tr[quadrupol] -14381.680168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001912 eV added-field ion interaction -12.748560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57177E+00 rms(broyden)= 0.57166E+00 rms(prec ) = 0.65895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 4.9954 2.4970 1.6524 1.6524 1.0329 1.0329 0.6751 0.6751 0.6295 0.6295 0.5021 0.4097 0.3651 0.3041 0.1380 0.2653 0.2336 0.2019 0.2019 0.1988 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90186573 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406836.84332396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.09649270 PAW double counting = 69418.76614361 -67796.18250828 entropy T*S EENTRO = -0.01981102 eigenvalues EBANDS = -2352.89073089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.14000558 eV energy without entropy = -387.12019456 energy(sigma->0) = -387.13340190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12633 total energy-change (2. order) :-0.9440643E+00 (-0.6383535E-01) number of electron 674.0000011 magnetization 19.2691497 augmentation part 200.1905434 magnetization 15.1722815 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.426045 electrons x Angstroem Tr[quadrupol] -14384.488270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005310 eV added-field ion interaction -33.955370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52766E+00 rms(broyden)= 0.52763E+00 rms(prec ) = 0.55040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8398 4.9949 2.4967 1.6503 1.6503 1.0326 1.0326 0.6744 0.6744 0.6297 0.6297 0.5040 0.4080 0.3657 0.3044 0.1380 0.2653 0.2334 0.2029 0.2029 0.1992 0.1675 0.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.69165721 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406886.67790488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.58722966 PAW double counting = 69317.80611672 -67695.24577003 entropy T*S EENTRO = -0.02616706 eigenvalues EBANDS = -2282.25109804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.08406988 eV energy without entropy = -388.05790282 energy(sigma->0) = -388.07534753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.3931003E+00 (-0.2972215E-02) number of electron 674.0000011 magnetization 19.1808448 augmentation part 200.1939302 magnetization 15.4306679 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.424613 electrons x Angstroem Tr[quadrupol] -14384.463694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005275 eV added-field ion interaction -40.175670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51994E+00 rms(broyden)= 0.51993E+00 rms(prec ) = 0.54117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8281 4.9912 2.4945 1.6653 1.6653 1.0263 1.0263 0.6719 0.6719 0.6306 0.6306 0.5045 0.2827 0.2827 0.4018 0.3651 0.3058 0.1380 0.2639 0.2331 0.2175 0.2000 0.2000 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.47139268 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406891.17963264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.21148073 PAW double counting = 69310.38193697 -67687.92606663 entropy T*S EENTRO = -0.02427548 eigenvalues EBANDS = -2271.44387236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.47717019 eV energy without entropy = -388.45289472 energy(sigma->0) = -388.46907837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.5100302E-01 (-0.7863624E-03) number of electron 674.0000011 magnetization 20.5918572 augmentation part 200.1954268 magnetization 16.8895952 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.413996 electrons x Angstroem Tr[quadrupol] -14384.363166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005014 eV added-field ion interaction -41.641592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52013E+00 rms(broyden)= 0.52013E+00 rms(prec ) = 0.54041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8581 5.1380 2.4281 1.6316 1.6316 1.2688 1.0631 1.0631 0.7039 0.7039 0.6246 0.6246 0.4449 0.4449 0.3758 0.3758 0.3578 0.1380 0.2966 0.2617 0.2379 0.2060 0.1985 0.1985 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.00573127 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406891.71857319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.15718601 PAW double counting = 69310.32702257 -67687.88737741 entropy T*S EENTRO = -0.02384876 eigenvalues EBANDS = -2269.42018024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.52817321 eV energy without entropy = -388.50432445 energy(sigma->0) = -388.52022363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12845 total energy-change (2. order) : 0.6522788E-01 (-0.5114914E-02) number of electron 674.0000011 magnetization 20.9544184 augmentation part 200.5473440 magnetization 16.5591833 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.297779 electrons x Angstroem Tr[quadrupol] -14384.250507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002594 eV added-field ion interaction -30.840380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93446E+00 rms(broyden)= 0.93243E+00 rms(prec ) = 0.10483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 5.1627 2.3928 1.7615 1.6193 1.6193 1.1064 1.1064 0.7073 0.7073 0.6259 0.6259 0.4692 0.4692 0.3564 0.3564 0.3488 0.1380 0.2933 0.2617 0.2370 0.2043 0.2003 0.1988 0.1763 0.0817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.80936396 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406890.50496649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.50844018 PAW double counting = 69345.86032134 -67723.29669139 entropy T*S EENTRO = -0.01997064 eigenvalues EBANDS = -2281.85130882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46294534 eV energy without entropy = -388.44297469 energy(sigma->0) = -388.45628846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) : 0.8985199E+00 (-0.3862250E-02) number of electron 674.0000011 magnetization 19.2513961 augmentation part 200.4014955 magnetization 14.8470916 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.290222 electrons x Angstroem Tr[quadrupol] -14384.549477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002464 eV added-field ion interaction -30.923642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79464E+00 rms(broyden)= 0.79448E+00 rms(prec ) = 0.91887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 5.4158 2.3924 1.6209 1.6209 1.0624 1.0624 0.7690 0.7690 0.6850 0.6850 0.6292 0.6292 0.4918 0.4918 0.3533 0.3533 0.3435 0.1380 0.2828 0.2585 0.2376 0.2000 0.2000 0.1926 0.1703 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.72623124 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406898.86475969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.39373179 PAW double counting = 69365.40566859 -67742.87199285 entropy T*S EENTRO = -0.02521893 eigenvalues EBANDS = -2273.35995208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.56442539 eV energy without entropy = -387.53920647 energy(sigma->0) = -387.55601908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12874 total energy-change (2. order) :-0.2753425E+00 (-0.5705480E-02) number of electron 674.0000011 magnetization 19.5703713 augmentation part 200.2090032 magnetization 15.6400401 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.358651 electrons x Angstroem Tr[quadrupol] -14385.013394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003763 eV added-field ion interaction -38.214903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72390E+00 rms(broyden)= 0.72295E+00 rms(prec ) = 0.83474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8408 5.6010 2.2441 1.6281 1.6281 1.3662 1.3662 1.0481 1.0481 0.6941 0.6941 0.6261 0.6261 0.5278 0.5278 0.3598 0.3598 0.3312 0.1380 0.2952 0.2648 0.2401 0.2401 0.2002 0.2002 0.1849 0.1584 0.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.43367204 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406906.81522253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.23102530 PAW double counting = 69322.37760960 -67699.59267955 entropy T*S EENTRO = -0.02224906 eigenvalues EBANDS = -2258.48379020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.83976787 eV energy without entropy = -387.81751881 energy(sigma->0) = -387.83235151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12238 total energy-change (2. order) :-0.2830597E+00 (-0.4666940E-02) number of electron 674.0000011 magnetization 19.2807672 augmentation part 200.3367490 magnetization 14.8314150 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.275518 electrons x Angstroem Tr[quadrupol] -14384.569526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002221 eV added-field ion interaction -29.356912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80205E+00 rms(broyden)= 0.80133E+00 rms(prec ) = 0.92572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8111 5.5984 2.2441 1.6281 1.6281 1.3696 1.3696 1.0485 1.0485 0.6941 0.6941 0.6261 0.6261 0.5277 0.5277 0.3597 0.3597 0.3312 0.2952 0.1380 0.2648 0.2401 0.2401 0.2002 0.2002 0.1849 0.1583 0.0051 0.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.29320469 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406892.49892769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.90860991 PAW double counting = 69383.08739096 -67760.55226495 entropy T*S EENTRO = -0.02025178 eigenvalues EBANDS = -2281.37245521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.12282753 eV energy without entropy = -388.10257575 energy(sigma->0) = -388.11607693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) : 0.5392949E-01 (-0.9231208E-03) number of electron 674.0000011 magnetization 18.6184129 augmentation part 200.3421149 magnetization 14.2685910 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.285314 electrons x Angstroem Tr[quadrupol] -14384.698135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002382 eV added-field ion interaction -30.400654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83203E+00 rms(broyden)= 0.83199E+00 rms(prec ) = 0.96222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 5.7702 2.2310 1.6257 1.6257 1.1861 1.1861 0.8414 1.0290 1.0290 0.6954 0.6954 0.6257 0.6257 0.5315 0.5315 0.3660 0.3660 0.3284 0.2982 0.1380 0.2710 0.2456 0.2456 0.2024 0.2024 0.1860 0.1860 0.1588 0.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.24930208 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406894.66768368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.03263081 PAW double counting = 69374.36495986 -67751.78438330 entropy T*S EENTRO = -0.01929028 eigenvalues EBANDS = -2278.27630005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.06889804 eV energy without entropy = -388.04960776 energy(sigma->0) = -388.06246794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) : 0.2265090E-01 (-0.1745846E-02) number of electron 674.0000011 magnetization 16.7719274 augmentation part 200.3913856 magnetization 12.7625124 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.310697 electrons x Angstroem Tr[quadrupol] -14384.889097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002824 eV added-field ion interaction -33.105264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87600E+00 rms(broyden)= 0.87588E+00 rms(prec ) = 0.10090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8348 6.0515 2.2259 1.6236 1.6236 1.4751 1.4751 1.2526 1.0256 1.0256 0.6914 0.6914 0.6247 0.6247 0.5327 0.5327 0.3710 0.3710 0.3319 0.1380 0.2839 0.2839 0.2559 0.2559 0.2131 0.2131 0.2016 0.2016 0.1827 0.1549 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.54425005 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406897.58860707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.11705393 PAW double counting = 69359.43745964 -67736.83106952 entropy T*S EENTRO = -0.01884074 eigenvalues EBANDS = -2272.73835996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.04624713 eV energy without entropy = -388.02740639 energy(sigma->0) = -388.03996689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13819 total energy-change (2. order) :-0.1116085E+00 (-0.5303594E-02) number of electron 674.0000011 magnetization 8.7960674 augmentation part 200.5188687 magnetization 5.8632257 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.385211 electrons x Angstroem Tr[quadrupol] -14385.329046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004341 eV added-field ion interaction -41.044866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98104E+00 rms(broyden)= 0.98000E+00 rms(prec ) = 0.11138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 8.0065 2.3273 2.3273 2.1676 1.5591 1.5591 1.1942 1.0124 1.0124 0.6789 0.6789 0.6229 0.6229 0.5173 0.5173 0.3987 0.3987 0.3734 0.3323 0.3323 0.2870 0.2677 0.1380 0.2378 0.2300 0.1991 0.1991 0.1851 0.1614 0.1614 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.60313051 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406902.53085392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06463576 PAW double counting = 69316.70230842 -67694.08531067 entropy T*S EENTRO = -0.00997821 eigenvalues EBANDS = -2259.93365404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.15785562 eV energy without entropy = -388.14787740 energy(sigma->0) = -388.15452955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17045 total energy-change (2. order) :-0.7586456E+00 (-0.4076106E-01) number of electron 674.0000011 magnetization 5.0293289 augmentation part 200.4104622 magnetization 4.0790761 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.653337 electrons x Angstroem Tr[quadrupol] -14387.321305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012488 eV added-field ion interaction -65.715565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78087E+00 rms(broyden)= 0.77946E+00 rms(prec ) = 0.84673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 12.3072 2.3069 2.3069 2.2159 1.5062 1.5062 1.0995 1.0022 1.0022 0.6303 0.6303 0.6311 0.6311 0.6441 0.4788 0.4788 0.4474 0.3682 0.3682 0.3425 0.3425 0.2895 0.1380 0.2642 0.2409 0.2318 0.1992 0.1992 0.1864 0.1670 0.1565 0.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.92428518 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406917.04065733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.42420120 PAW double counting = 69186.39627394 -67563.87390180 entropy T*S EENTRO = -0.00541124 eigenvalues EBANDS = -2220.77315770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91650122 eV energy without entropy = -388.91108998 energy(sigma->0) = -388.91469747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15640 total energy-change (2. order) :-0.1152043E+01 (-0.1286819E-01) number of electron 674.0000011 magnetization 4.9586232 augmentation part 200.5031119 magnetization 4.9036516 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.767145 electrons x Angstroem Tr[quadrupol] -14389.238829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017217 eV added-field ion interaction -72.585045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86214E+00 rms(broyden)= 0.86202E+00 rms(prec ) = 0.95873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 14.1370 2.3850 2.3850 2.2298 1.5217 1.5217 0.9909 1.0425 1.0425 0.6673 0.6673 0.6159 0.6159 0.6354 0.6354 0.6264 0.4891 0.3843 0.3843 0.3354 0.3354 0.3326 0.1380 0.2609 0.2609 0.2409 0.2244 0.1990 0.1990 0.1861 0.1631 0.1580 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.05007575 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406930.93807396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.20679286 PAW double counting = 69158.89986512 -67536.68780392 entropy T*S EENTRO = -0.01865510 eigenvalues EBANDS = -2199.61261169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.06854441 eV energy without entropy = -390.04988931 energy(sigma->0) = -390.06232604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15531 total energy-change (2. order) :-0.2098296E+00 (-0.1158975E-01) number of electron 674.0000011 magnetization 4.6113360 augmentation part 200.4121222 magnetization 3.4357265 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.730940 electrons x Angstroem Tr[quadrupol] -14389.662053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015630 eV added-field ion interaction -66.978582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72032E+00 rms(broyden)= 0.71722E+00 rms(prec ) = 0.80884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 15.5481 2.4462 2.4462 2.2410 1.5779 1.5779 0.9750 1.1511 1.1511 0.7580 0.7580 0.6156 0.6156 0.5961 0.5961 0.5600 0.5600 0.4011 0.4011 0.3883 0.3406 0.3406 0.2855 0.1380 0.2591 0.2458 0.2374 0.2195 0.1989 0.1989 0.1858 0.1612 0.1593 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.65812505 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406921.24820454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.65243152 PAW double counting = 69193.45050105 -67571.74174898 entropy T*S EENTRO = -0.00589448 eigenvalues EBANDS = -2214.07545013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.27837397 eV energy without entropy = -390.27247949 energy(sigma->0) = -390.27640915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15413 total energy-change (2. order) :-0.6263158E+00 (-0.9079315E-02) number of electron 674.0000011 magnetization 3.9804772 augmentation part 200.4066626 magnetization 2.8190983 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.729048 electrons x Angstroem Tr[quadrupol] -14390.152829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015550 eV added-field ion interaction -62.454831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60477E+00 rms(broyden)= 0.60441E+00 rms(prec ) = 0.69693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 17.1218 2.5649 2.5649 2.2198 1.5852 1.5852 1.2753 1.2753 0.9750 0.8168 0.8168 0.6217 0.6217 0.5673 0.5673 0.5625 0.5625 0.4438 0.4438 0.4352 0.3402 0.3402 0.3046 0.1380 0.2617 0.2617 0.2411 0.2239 0.1985 0.1985 0.1966 0.1859 0.1622 0.1584 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.18195730 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406909.78847834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.70923863 PAW double counting = 69216.28316697 -67595.15811658 entropy T*S EENTRO = -0.00349078 eigenvalues EBANDS = -2229.16083351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90468978 eV energy without entropy = -390.90119900 energy(sigma->0) = -390.90352618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14741 total energy-change (2. order) :-0.3562659E+00 (-0.6038317E-02) number of electron 674.0000011 magnetization 2.9400049 augmentation part 200.3354061 magnetization 2.2183406 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.744027 electrons x Angstroem Tr[quadrupol] -14390.333203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016195 eV added-field ion interaction -59.298208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35011E+00 rms(broyden)= 0.34920E+00 rms(prec ) = 0.41326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 19.7188 2.7160 2.7160 2.0925 1.5224 1.5224 1.3983 1.3983 0.9763 0.8825 0.8825 0.6260 0.6260 0.6061 0.6061 0.5452 0.5452 0.5426 0.4223 0.4223 0.3825 0.3447 0.3447 0.2946 0.2580 0.2476 0.2408 0.1380 0.2227 0.1989 0.1989 0.1861 0.1654 0.1597 0.1597 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.33793420 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406895.22847782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94790789 PAW double counting = 69246.05785795 -67625.61810220 entropy T*S EENTRO = -0.00215852 eigenvalues EBANDS = -2245.78778367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.26095564 eV energy without entropy = -391.25879712 energy(sigma->0) = -391.26023613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13917 total energy-change (2. order) :-0.5484927E+00 (-0.4278744E-02) number of electron 674.0000011 magnetization 2.3594022 augmentation part 200.3403785 magnetization 1.9942145 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.731090 electrons x Angstroem Tr[quadrupol] -14390.093848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015637 eV added-field ion interaction -53.904528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20999E+00 rms(broyden)= 0.20906E+00 rms(prec ) = 0.23046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 21.4248 2.8438 2.8438 1.9888 1.5177 1.5177 0.9767 1.3633 1.3633 0.9626 0.9626 0.6258 0.6258 0.6610 0.6610 0.5419 0.5419 0.5947 0.4155 0.4155 0.4316 0.3661 0.3248 0.3248 0.2762 0.1380 0.2600 0.2434 0.2352 0.2258 0.1990 0.1990 0.1859 0.1583 0.1613 0.1613 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.73217247 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406868.21792443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.00984086 PAW double counting = 69288.13223814 -67668.49035442 entropy T*S EENTRO = 0.00028240 eigenvalues EBANDS = -2277.00756987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.80944831 eV energy without entropy = -391.80973072 energy(sigma->0) = -391.80954245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11792 total energy-change (2. order) :-0.3493281E+00 (-0.1080576E-02) number of electron 674.0000011 magnetization 2.0662607 augmentation part 200.4157349 magnetization 1.6738188 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.688368 electrons x Angstroem Tr[quadrupol] -14389.559920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013863 eV added-field ion interaction -48.700670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18223E+00 rms(broyden)= 0.18211E+00 rms(prec ) = 0.20140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 21.9312 2.8948 2.8948 1.9150 1.5360 1.5360 1.3649 1.3649 0.9775 1.0438 1.0438 0.6758 0.6758 0.6244 0.6244 0.5508 0.5508 0.5435 0.5026 0.4189 0.4189 0.4162 0.3272 0.3272 0.3180 0.2866 0.2591 0.1380 0.2423 0.2338 0.2245 0.1990 0.1990 0.1860 0.1630 0.1586 0.1586 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.93780458 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406846.60454739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53621669 PAW double counting = 69303.97095004 -67684.53488116 entropy T*S EENTRO = -0.00199578 eigenvalues EBANDS = -2303.49418994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.15877642 eV energy without entropy = -392.15678064 energy(sigma->0) = -392.15811116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.8747767E-01 (-0.5082956E-03) number of electron 674.0000011 magnetization 1.8307257 augmentation part 200.4224997 magnetization 1.5038396 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.650808 electrons x Angstroem Tr[quadrupol] -14389.099964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012391 eV added-field ion interaction -44.101622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00 rms(prec ) = 0.18853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 22.1006 2.9560 2.9560 1.7194 1.5866 1.5866 1.4389 1.4389 0.9783 1.1735 1.1735 0.7412 0.7412 0.6144 0.6144 0.5658 0.5658 0.5779 0.5779 0.4329 0.4329 0.4392 0.3648 0.3408 0.3408 0.2945 0.1380 0.2606 0.2606 0.2419 0.2297 0.2262 0.1990 0.1990 0.1859 0.1624 0.1589 0.1589 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.53832472 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406831.14507113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.38497402 PAW double counting = 69310.09644330 -67690.69888572 entropy T*S EENTRO = -0.00166309 eigenvalues EBANDS = -2323.45224273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.24625409 eV energy without entropy = -392.24459100 energy(sigma->0) = -392.24569973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12191 total energy-change (2. order) :-0.9114743E-01 (-0.1588397E-02) number of electron 674.0000011 magnetization 1.7016125 augmentation part 200.4061184 magnetization 1.5071193 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.562038 electrons x Angstroem Tr[quadrupol] -14387.975119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009241 eV added-field ion interaction -36.409237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12195E+00 rms(broyden)= 0.12137E+00 rms(prec ) = 0.13327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 21.9535 3.1186 3.1186 1.6878 1.6878 1.5868 1.5868 1.5083 1.2599 1.2599 0.9786 0.8123 0.8123 0.6208 0.6208 0.6418 0.6418 0.5565 0.5565 0.4840 0.4252 0.4252 0.4370 0.3429 0.3429 0.3145 0.2849 0.1380 0.2549 0.2549 0.2415 0.2306 0.2252 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.23385935 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406800.22405242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.15081707 PAW double counting = 69323.20270543 -67703.92938552 entropy T*S EENTRO = 0.00090157 eigenvalues EBANDS = -2361.80411353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.33740152 eV energy without entropy = -392.33830309 energy(sigma->0) = -392.33770204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13380 total energy-change (2. order) :-0.1430207E+00 (-0.3219927E-02) number of electron 674.0000011 magnetization 1.3632306 augmentation part 200.4288502 magnetization 1.2345872 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.414639 electrons x Angstroem Tr[quadrupol] -14386.105088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005030 eV added-field ion interaction -24.386395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80958E-01 rms(broyden)= 0.79948E-01 rms(prec ) = 0.87360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 22.0316 3.2899 3.2899 1.8016 1.7580 1.7580 1.6064 1.6064 0.9787 1.1912 1.1912 0.7914 0.7914 0.7199 0.7199 0.6218 0.6218 0.5606 0.5606 0.5655 0.4262 0.4262 0.4683 0.3844 0.3367 0.3367 0.3183 0.2836 0.1380 0.2563 0.2501 0.2415 0.2287 0.2249 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.26091291 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406753.12125233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81452975 PAW double counting = 69338.18421192 -67719.05289410 entropy T*S EENTRO = 0.00183733 eigenvalues EBANDS = -2420.59963420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.48042218 eV energy without entropy = -392.48225951 energy(sigma->0) = -392.48103463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13260 total energy-change (2. order) :-0.2323539E+00 (-0.2718281E-02) number of electron 674.0000011 magnetization 1.0410601 augmentation part 200.6692171 magnetization 1.5950802 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.280047 electrons x Angstroem Tr[quadrupol] -14384.351468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002294 eV added-field ion interaction -14.799448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46512E+00 rms(broyden)= 0.46173E+00 rms(prec ) = 0.50151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 22.5157 3.3312 3.3312 1.8923 1.6902 1.6902 1.7148 1.7148 0.9786 1.1939 1.1939 0.8284 0.8284 0.7392 0.7392 0.6224 0.6224 0.5572 0.5572 0.5107 0.5107 0.4256 0.4256 0.3658 0.3658 0.3387 0.3387 0.2870 0.1380 0.2610 0.2610 0.2409 0.2409 0.2251 0.2251 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.85059530 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406711.98369890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54221976 PAW double counting = 69335.20645221 -67716.07869277 entropy T*S EENTRO = 0.00063582 eigenvalues EBANDS = -2471.28215404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.71277609 eV energy without entropy = -392.71341190 energy(sigma->0) = -392.71298803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) : 0.1286218E+00 (-0.1310571E-02) number of electron 674.0000011 magnetization 0.6524282 augmentation part 200.5993670 magnetization 1.0108643 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.232097 electrons x Angstroem Tr[quadrupol] -14383.579687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001576 eV added-field ion interaction -11.572937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29535E+00 rms(broyden)= 0.29519E+00 rms(prec ) = 0.31887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 22.6565 3.4927 3.4927 2.1721 1.8157 1.8157 1.6279 1.6279 0.9786 1.1821 1.1821 0.9961 0.7636 0.7636 0.7029 0.6211 0.6211 0.5590 0.5590 0.5317 0.5317 0.4643 0.4219 0.4219 0.3902 0.3453 0.3453 0.3021 0.3021 0.1380 0.2691 0.2669 0.2410 0.2410 0.2271 0.2271 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.07782485 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406694.97296779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52819678 PAW double counting = 69341.21781648 -67722.11376233 entropy T*S EENTRO = -0.00338018 eigenvalues EBANDS = -2491.34974862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.58415427 eV energy without entropy = -392.58077409 energy(sigma->0) = -392.58302755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12611 total energy-change (2. order) :-0.2320040E+00 (-0.1750188E-02) number of electron 674.0000011 magnetization 0.4926512 augmentation part 200.5533218 magnetization 0.6392102 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125548 electrons x Angstroem Tr[quadrupol] -14381.361667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -10.755192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14834E+00 rms(broyden)= 0.14683E+00 rms(prec ) = 0.16104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 22.5365 4.6683 2.7824 2.7824 1.7106 1.7106 1.7134 1.7134 0.9786 1.1944 1.1944 1.1538 0.8101 0.8101 0.6230 0.6230 0.5542 0.5542 0.5775 0.5775 0.5515 0.5515 0.4249 0.4249 0.4495 0.3558 0.3558 0.3447 0.3115 0.3115 0.1380 0.2690 0.2690 0.2423 0.2423 0.2265 0.2265 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.89668432 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406652.01311530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14721857 PAW double counting = 69359.69184213 -67740.62345054 entropy T*S EENTRO = -0.00278958 eigenvalues EBANDS = -2534.94441442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.81615828 eV energy without entropy = -392.81336870 energy(sigma->0) = -392.81522842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.2218937E+00 (-0.1356520E-02) number of electron 674.0000011 magnetization 0.4239091 augmentation part 200.5592205 magnetization 0.5671924 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.048232 electrons x Angstroem Tr[quadrupol] -14379.990947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -4.851360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13601E+00 rms(broyden)= 0.13593E+00 rms(prec ) = 0.15066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 22.7153 4.4840 3.1140 1.7518 1.7518 0.9456 1.4005 1.4005 1.3075 1.3075 0.9467 0.9467 0.6442 0.6442 0.5679 0.5679 0.5575 0.5094 0.5094 0.4409 0.4409 0.4279 0.0995 0.0927 0.3589 0.1530 0.1595 0.1619 0.3008 0.3008 0.2882 0.2882 0.1881 0.1944 0.1993 0.2191 0.2338 0.2476 0.2404 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80090968 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406623.35515829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87353072 PAW double counting = 69369.59879868 -67750.51770093 entropy T*S EENTRO = -0.00265366 eigenvalues EBANDS = -2569.46764470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.03805197 eV energy without entropy = -393.03539831 energy(sigma->0) = -393.03716742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11786 total energy-change (2. order) :-0.7424074E-01 (-0.7293332E-03) number of electron 674.0000011 magnetization 0.4965118 augmentation part 200.4869730 magnetization 0.4967211 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.109348 electrons x Angstroem Tr[quadrupol] -14380.406071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -12.303736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54627E-01 rms(broyden)= 0.52576E-01 rms(prec ) = 0.62416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 22.5326 5.0393 3.1051 1.7455 1.7455 0.9544 1.5985 1.5985 1.3072 1.3072 0.9471 0.9471 0.6669 0.6669 0.6378 0.6378 0.4402 0.4402 0.4692 0.4692 0.5072 0.5072 0.5038 0.0963 0.0963 0.3562 0.1545 0.1595 0.1621 0.3057 0.2921 0.2921 0.1883 0.1945 0.1992 0.2583 0.2583 0.2190 0.2331 0.2455 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.34825199 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406640.52164572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88495810 PAW double counting = 69358.22874095 -67739.06698170 entropy T*S EENTRO = 0.00052837 eigenvalues EBANDS = -2545.01801122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.11229271 eV energy without entropy = -393.11282108 energy(sigma->0) = -393.11246883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.1130029E+00 (-0.4309876E-03) number of electron 674.0000011 magnetization 0.4208583 augmentation part 200.4823750 magnetization 0.3352682 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.086394 electrons x Angstroem Tr[quadrupol] -14380.209999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -5.854428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52732E-01 rms(broyden)= 0.52389E-01 rms(prec ) = 0.58788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 22.6300 5.8640 2.8969 1.7320 1.7320 0.9628 1.5513 1.5513 1.4020 1.4020 0.9361 0.9361 0.7788 0.7788 0.7206 0.7206 0.5367 0.5367 0.5061 0.5061 0.4976 0.4186 0.4186 0.0960 0.0960 0.3462 0.3462 0.1560 0.1593 0.1621 0.3022 0.2892 0.2892 0.1874 0.1972 0.1972 0.2607 0.2607 0.2201 0.2330 0.2431 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79769142 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406635.08901441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77846070 PAW double counting = 69366.76884126 -67747.65457030 entropy T*S EENTRO = 0.00000583 eigenvalues EBANDS = -2556.85857661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.22529558 eV energy without entropy = -393.22530140 energy(sigma->0) = -393.22529752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11894 total energy-change (2. order) :-0.8394188E-01 (-0.6258544E-03) number of electron 674.0000011 magnetization 0.2953351 augmentation part 200.4640434 magnetization 0.2401834 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.090365 electrons x Angstroem Tr[quadrupol] -14379.827156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -4.236201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36446E-01 rms(broyden)= 0.36275E-01 rms(prec ) = 0.42693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 22.7981 6.8598 2.6319 2.6319 1.7604 1.7604 0.9501 1.3792 1.3792 1.0751 1.0751 0.9673 0.8451 0.8451 0.7547 0.7547 0.5563 0.5563 0.5374 0.5374 0.4185 0.4185 0.4179 0.4179 0.3715 0.0880 0.0969 0.3102 0.2964 0.2919 0.2919 0.1573 0.1590 0.1621 0.1874 0.1972 0.1972 0.2210 0.2331 0.2533 0.2533 0.2426 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41589807 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406627.96806528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68892729 PAW double counting = 69372.08886646 -67753.03664796 entropy T*S EENTRO = 0.00082601 eigenvalues EBANDS = -2565.53090859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.30923746 eV energy without entropy = -393.31006347 energy(sigma->0) = -393.30951280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11764 total energy-change (2. order) :-0.2460506E-01 (-0.5279005E-03) number of electron 674.0000011 magnetization 0.2237389 augmentation part 200.4777930 magnetization 0.2388920 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084444 electrons x Angstroem Tr[quadrupol] -14379.415386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -3.706677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30802E-01 rms(broyden)= 0.30384E-01 rms(prec ) = 0.37525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 22.7662 7.6175 2.6625 2.6625 1.7593 1.7593 0.9514 1.3573 1.3573 1.2047 1.1072 1.1072 0.8505 0.8505 0.7558 0.7558 0.5911 0.5911 0.5362 0.5362 0.4543 0.4543 0.3902 0.3902 0.0894 0.0960 0.4141 0.3591 0.1622 0.1579 0.1589 0.1874 0.1972 0.1972 0.3029 0.2877 0.2877 0.2948 0.2210 0.2328 0.2586 0.2521 0.2425 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94545230 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406620.38172685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66193633 PAW double counting = 69372.68842174 -67753.65784454 entropy T*S EENTRO = 0.00057926 eigenvalues EBANDS = -2573.62252728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.33384252 eV energy without entropy = -393.33442178 energy(sigma->0) = -393.33403561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.2668635E-01 (-0.2774257E-03) number of electron 674.0000011 magnetization 0.1391701 augmentation part 200.4792046 magnetization 0.1654790 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.082235 electrons x Angstroem Tr[quadrupol] -14379.221586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -3.364368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23987E-01 rms(broyden)= 0.23927E-01 rms(prec ) = 0.26132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 17.5817 7.3106 2.1950 2.1950 1.9195 1.9195 0.8427 1.2750 1.2750 1.2304 0.8381 0.6463 0.6463 0.6768 0.6768 0.5739 0.5739 0.4810 0.4810 0.0770 0.0879 0.4126 0.3726 0.3726 0.3309 0.3309 0.2806 0.2806 0.1579 0.1612 0.1690 0.1865 0.1967 0.2800 0.2706 0.2547 0.2409 0.2348 0.2258 0.2268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28777157 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406617.41704464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64112083 PAW double counting = 69375.49634435 -67756.46738510 entropy T*S EENTRO = 0.00047547 eigenvalues EBANDS = -2576.93367788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.36052887 eV energy without entropy = -393.36100434 energy(sigma->0) = -393.36068736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.3862776E-01 (-0.1796825E-03) number of electron 674.0000011 magnetization 0.2421809 augmentation part 200.4613807 magnetization 0.2611391 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.087044 electrons x Angstroem Tr[quadrupol] -14379.058138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction -4.080521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19535E-01 rms(broyden)= 0.19366E-01 rms(prec ) = 0.21990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 17.4666 7.6504 2.7927 1.9691 1.9691 2.0880 0.8362 1.2866 1.2866 1.2078 0.9420 0.6330 0.6330 0.7085 0.6503 0.5741 0.5741 0.5331 0.5331 0.4906 0.0772 0.0879 0.3719 0.3719 0.3333 0.3333 0.3111 0.2882 0.2882 0.1573 0.1612 0.1661 0.1959 0.1847 0.2792 0.2698 0.2494 0.2393 0.2355 0.2239 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57159520 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406616.05053884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59797494 PAW double counting = 69380.13239018 -67761.12284703 entropy T*S EENTRO = 0.00074195 eigenvalues EBANDS = -2577.56033957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.39915663 eV energy without entropy = -393.39989858 energy(sigma->0) = -393.39940395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.1391476E-01 (-0.1043396E-03) number of electron 674.0000011 magnetization 0.1851528 augmentation part 200.4668256 magnetization 0.1715816 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.092514 electrons x Angstroem Tr[quadrupol] -14378.993557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -4.889030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11508E-01 rms(broyden)= 0.11492E-01 rms(prec ) = 0.12729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 17.5525 7.8033 3.0876 2.1176 1.9629 1.9629 0.8333 1.2916 1.2916 1.2709 0.9720 0.7999 0.6267 0.6267 0.6293 0.6293 0.5995 0.5995 0.5031 0.5031 0.0776 0.0883 0.4025 0.3808 0.3655 0.3324 0.3324 0.1574 0.1611 0.1665 0.2843 0.2843 0.2982 0.1964 0.1848 0.2813 0.2639 0.2242 0.2242 0.2338 0.2392 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76305735 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406616.78430558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60168896 PAW double counting = 69381.37559284 -67762.36194787 entropy T*S EENTRO = 0.00065176 eigenvalues EBANDS = -2576.03967539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.41307139 eV energy without entropy = -393.41372315 energy(sigma->0) = -393.41328864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10586 total energy-change (2. order) :-0.1644573E-01 (-0.3483890E-04) number of electron 674.0000011 magnetization 0.0571584 augmentation part 200.4686022 magnetization 0.0464268 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.101092 electrons x Angstroem Tr[quadrupol] -14378.971010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -6.247179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83327E-02 rms(broyden)= 0.83222E-02 rms(prec ) = 0.88066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 17.7127 8.0422 3.3268 2.2129 1.9417 1.9417 0.8316 1.4661 1.3102 1.3102 0.9151 0.9151 0.6521 0.6521 0.7347 0.7347 0.5832 0.5832 0.5231 0.4146 0.4146 0.0717 0.4168 0.4168 0.0918 0.3643 0.3314 0.3314 0.1575 0.1611 0.1680 0.2942 0.2942 0.1848 0.1966 0.2867 0.2806 0.2242 0.2242 0.2555 0.2340 0.2418 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40486004 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406617.57570919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58835458 PAW double counting = 69379.98921597 -67760.97893764 entropy T*S EENTRO = 0.00062206 eigenvalues EBANDS = -2573.88978949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.42951712 eV energy without entropy = -393.43013919 energy(sigma->0) = -393.42972448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.3183326E-01 (-0.6229845E-04) number of electron 674.0000011 magnetization 0.0149867 augmentation part 200.4756480 magnetization 0.0396800 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.113107 electrons x Angstroem Tr[quadrupol] -14378.975027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -7.327164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14133E-01 rms(broyden)= 0.14075E-01 rms(prec ) = 0.15299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 17.7373 8.5621 3.4370 2.4750 1.9323 1.9323 1.7930 0.8275 1.3183 1.3183 1.0503 1.0503 0.7683 0.6372 0.6372 0.4945 0.4945 0.6111 0.6111 0.5962 0.5962 0.0707 0.0899 0.4199 0.3776 0.3776 0.3375 0.3375 0.1573 0.1611 0.1670 0.3078 0.2905 0.2905 0.1842 0.1959 0.2828 0.2239 0.2239 0.2683 0.2556 0.2337 0.2425 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32479934 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406617.94178994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55679843 PAW double counting = 69376.73314346 -67757.72655933 entropy T*S EENTRO = 0.00047750 eigenvalues EBANDS = -2572.44008638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.46135038 eV energy without entropy = -393.46182789 energy(sigma->0) = -393.46150955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.4849868E-01 (-0.3092386E-04) number of electron 674.0000011 magnetization -0.0210645 augmentation part 200.4716343 magnetization -0.0024009 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122673 electrons x Angstroem Tr[quadrupol] -14378.968456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -8.312841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79850E-02 rms(broyden)= 0.79613E-02 rms(prec ) = 0.96343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 8.2369 8.2369 3.6845 2.7113 1.8444 1.8444 1.7478 0.6910 1.0333 1.0333 0.8682 0.8682 0.5654 0.5654 0.6918 0.6918 0.6273 0.0483 0.0805 0.5122 0.4622 0.4452 0.4452 0.3744 0.1575 0.1652 0.1611 0.3463 0.1833 0.3234 0.3108 0.2074 0.2832 0.2832 0.2707 0.2549 0.2415 0.2415 0.2358 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33905615 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406618.56941808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50887980 PAW double counting = 69374.87977936 -67755.86847338 entropy T*S EENTRO = 0.00062541 eigenvalues EBANDS = -2570.83216486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.50984907 eV energy without entropy = -393.51047448 energy(sigma->0) = -393.51005754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9322 total energy-change (2. order) :-0.2676538E-01 (-0.1144885E-04) number of electron 674.0000011 magnetization -0.0494008 augmentation part 200.4711795 magnetization -0.0250732 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.127323 electrons x Angstroem Tr[quadrupol] -14378.973393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -8.627977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64222E-02 rms(broyden)= 0.64180E-02 rms(prec ) = 0.78133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 9.9058 7.7478 3.7673 2.8683 1.8524 1.8524 1.7693 0.6923 1.1222 1.1222 0.8387 0.8387 0.5758 0.5758 0.7169 0.7169 0.6397 0.5831 0.5831 0.0468 0.0817 0.4270 0.4270 0.4141 0.3580 0.1575 0.1611 0.1652 0.1834 0.3283 0.3174 0.2072 0.2936 0.2818 0.2818 0.2635 0.2554 0.2406 0.2406 0.2352 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.02388684 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406618.76324859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48198081 PAW double counting = 69373.03123061 -67754.01325707 entropy T*S EENTRO = 0.00068203 eigenvalues EBANDS = -2570.32975562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53661444 eV energy without entropy = -393.53729648 energy(sigma->0) = -393.53684179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8801 total energy-change (2. order) :-0.1609256E-01 (-0.9469376E-05) number of electron 674.0000011 magnetization -0.0324374 augmentation part 200.4688283 magnetization -0.0085111 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.130961 electrons x Angstroem Tr[quadrupol] -14378.983412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -8.483754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61393E-02 rms(broyden)= 0.61159E-02 rms(prec ) = 0.81094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 10.5460 7.7138 3.9833 2.8967 1.8203 1.8203 1.6203 0.6851 1.4519 1.1591 0.9056 0.8279 0.8279 0.5707 0.5707 0.6580 0.6169 0.6169 0.5867 0.0472 0.0816 0.4751 0.4484 0.4484 0.3774 0.3525 0.1575 0.1652 0.1610 0.1834 0.3193 0.3120 0.2069 0.2813 0.2813 0.2839 0.2550 0.2550 0.2428 0.2428 0.2357 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16808161 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406618.73036187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46421516 PAW double counting = 69371.83372694 -67752.80965251 entropy T*S EENTRO = 0.00076712 eigenvalues EBANDS = -2570.51134998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55270700 eV energy without entropy = -393.55347413 energy(sigma->0) = -393.55296271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7774 total energy-change (2. order) :-0.3750133E-02 (-0.2840814E-05) number of electron 674.0000011 magnetization -0.0039997 augmentation part 200.4677428 magnetization 0.0134858 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.132641 electrons x Angstroem Tr[quadrupol] -14378.987542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction -8.592573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52490E-02 rms(broyden)= 0.52441E-02 rms(prec ) = 0.67221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 10.7410 8.3088 3.9812 2.9242 1.7885 1.7885 1.7315 1.7315 0.7131 1.0868 0.8861 0.8861 0.7758 0.7758 0.7657 0.5812 0.5812 0.6198 0.5818 0.5818 0.0459 0.4458 0.4458 0.0814 0.4014 0.3483 0.3435 0.1574 0.1652 0.1610 0.1833 0.1967 0.3136 0.3007 0.2809 0.2809 0.2782 0.2535 0.2535 0.2336 0.2336 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05924974 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406619.08626069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46149859 PAW double counting = 69372.23337116 -67753.20795689 entropy T*S EENTRO = 0.00076574 eigenvalues EBANDS = -2570.04899133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55645714 eV energy without entropy = -393.55722288 energy(sigma->0) = -393.55671238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7548 total energy-change (2. order) :-0.2044748E-02 (-0.3160598E-05) number of electron 674.0000011 magnetization 0.0062891 augmentation part 200.4654365 magnetization 0.0107235 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.135362 electrons x Angstroem Tr[quadrupol] -14379.024900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -8.364956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77489E-02 rms(broyden)= 0.77342E-02 rms(prec ) = 0.98549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 10.7570 8.3401 4.1770 2.8911 1.7880 1.7880 1.7950 1.7950 0.7242 1.0056 0.9508 0.9508 0.8633 0.7912 0.7912 0.5751 0.5751 0.6994 0.5810 0.5810 0.5639 0.0453 0.0816 0.4125 0.3971 0.3971 0.1580 0.1610 0.1672 0.3491 0.1832 0.1954 0.3245 0.3147 0.2956 0.2846 0.2846 0.2767 0.2305 0.2305 0.2531 0.2531 0.2403 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28684557 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406619.75996703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46104090 PAW double counting = 69372.89903988 -67753.87225064 entropy T*S EENTRO = 0.00078449 eigenvalues EBANDS = -2569.60586160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55850189 eV energy without entropy = -393.55928638 energy(sigma->0) = -393.55876338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7226 total energy-change (2. order) :-0.7142630E-03 (-0.1780696E-05) number of electron 674.0000011 magnetization 0.0015843 augmentation part 200.4655978 magnetization 0.0005254 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.137227 electrons x Angstroem Tr[quadrupol] -14379.072451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -8.070785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69921E-02 rms(broyden)= 0.69883E-02 rms(prec ) = 0.85920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 10.7902 4.3748 4.3748 3.1420 2.2196 1.4285 1.2708 1.2708 0.6325 1.0924 1.0924 0.8942 0.8613 0.6230 0.6230 0.5472 0.5472 0.5702 0.5702 0.0555 0.0755 0.4186 0.3842 0.3842 0.3846 0.1642 0.1573 0.1606 0.1962 0.3204 0.3093 0.3093 0.2768 0.2768 0.2237 0.2641 0.2552 0.2376 0.2376 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58100164 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406620.36137183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46160066 PAW double counting = 69373.27866626 -67754.25282325 entropy T*S EENTRO = 0.00078107 eigenvalues EBANDS = -2569.29893723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55921615 eV energy without entropy = -393.55999722 energy(sigma->0) = -393.55947650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6817 total energy-change (2. order) :-0.7188795E-03 (-0.1018322E-05) number of electron 674.0000011 magnetization 0.0082634 augmentation part 200.4673475 magnetization 0.0061431 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.137706 electrons x Angstroem Tr[quadrupol] -14379.349516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000555 eV added-field ion interaction -3.168596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41228E-02 rms(broyden)= 0.41149E-02 rms(prec ) = 0.45329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 10.8346 4.7052 4.7052 3.1056 2.0897 0.6342 1.4567 1.3130 1.3130 1.0285 1.0285 0.9522 0.9050 0.6040 0.6040 0.6468 0.6468 0.5605 0.5605 0.4615 0.4615 0.0512 0.0740 0.3960 0.3750 0.1526 0.1608 0.1595 0.3317 0.1944 0.3035 0.3035 0.2892 0.2892 0.2734 0.2240 0.2531 0.2531 0.2355 0.2355 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48318701 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406620.86231798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46140824 PAW double counting = 69373.25825857 -67754.23213882 entropy T*S EENTRO = 0.00074031 eigenvalues EBANDS = -2573.70093890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55993503 eV energy without entropy = -393.56067534 energy(sigma->0) = -393.56018180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6625 total energy-change (2. order) :-0.2409122E-03 (-0.5902407E-06) number of electron 674.0000011 magnetization 0.0106873 augmentation part 200.4680141 magnetization 0.0066610 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.138072 electrons x Angstroem Tr[quadrupol] -14379.494423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction -0.705279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31152E-02 rms(broyden)= 0.31109E-02 rms(prec ) = 0.33208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 10.8048 4.9797 4.9797 3.0572 2.1307 1.4600 1.3934 1.3934 1.1660 1.1660 0.6348 0.9499 0.9065 0.6787 0.6787 0.6684 0.6684 0.5631 0.5631 0.4535 0.4535 0.0501 0.0746 0.4327 0.3926 0.1540 0.1608 0.1604 0.1932 0.3300 0.3300 0.3073 0.3073 0.3004 0.2956 0.2715 0.2232 0.2583 0.2500 0.2373 0.2373 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94650054 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.20112013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46194715 PAW double counting = 69373.25765209 -67754.23148929 entropy T*S EENTRO = 0.00071851 eigenvalues EBANDS = -2575.82625134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56017594 eV energy without entropy = -393.56089445 energy(sigma->0) = -393.56041544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6173 total energy-change (2. order) :-0.2241854E-03 (-0.4134185E-06) number of electron 674.0000011 magnetization 0.0039736 augmentation part 200.4678559 magnetization -0.0006180 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.139445 electrons x Angstroem Tr[quadrupol] -14379.577024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction 0.535864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32968E-02 rms(broyden)= 0.32966E-02 rms(prec ) = 0.37496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 10.8084 5.1806 5.1806 3.0221 2.5769 1.5071 1.5071 1.4612 0.6375 1.1592 1.1592 1.0318 1.0318 0.8222 0.6182 0.6182 0.6483 0.6483 0.5871 0.5196 0.5196 0.0451 0.0747 0.4261 0.4044 0.1576 0.1606 0.1649 0.1861 0.3379 0.3379 0.3325 0.3108 0.3108 0.2959 0.2737 0.2737 0.2173 0.2492 0.2492 0.2363 0.2363 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.18763305 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.47476164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46206963 PAW double counting = 69373.08799109 -67754.06145852 entropy T*S EENTRO = 0.00072967 eigenvalues EBANDS = -2576.79446994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56040013 eV energy without entropy = -393.56112980 energy(sigma->0) = -393.56064335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6271 total energy-change (2. order) :-0.5966945E-03 (-0.6114727E-06) number of electron 674.0000011 magnetization 0.0043994 augmentation part 200.4677477 magnetization 0.0002172 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.141710 electrons x Angstroem Tr[quadrupol] -14379.604660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction 0.544569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36889E-02 rms(broyden)= 0.36885E-02 rms(prec ) = 0.42394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 10.9462 5.4139 5.4139 2.9456 2.9456 1.5496 1.5496 0.6401 1.4678 1.1948 1.1948 1.2855 0.9991 0.8534 0.6041 0.6041 0.6589 0.6589 0.5246 0.5246 0.5498 0.5498 0.0436 0.0726 0.4176 0.4078 0.1661 0.1607 0.1580 0.1842 0.3327 0.3327 0.3074 0.3074 0.3155 0.2118 0.2929 0.2761 0.2738 0.2281 0.2377 0.2377 0.2452 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19631946 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.78818184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46121670 PAW double counting = 69372.96116181 -67753.93470453 entropy T*S EENTRO = 0.00074884 eigenvalues EBANDS = -2576.48942379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56099682 eV energy without entropy = -393.56174566 energy(sigma->0) = -393.56124643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4961 total energy-change (2. order) :-0.4304521E-03 (-0.3627903E-06) number of electron 674.0000011 magnetization 0.0066109 augmentation part 200.4677199 magnetization 0.0012595 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.143006 electrons x Angstroem Tr[quadrupol] -14379.597243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000598 eV added-field ion interaction 0.122872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36157E-02 rms(broyden)= 0.36156E-02 rms(prec ) = 0.40695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0471 10.7052 4.7392 4.3526 2.3048 2.0592 1.6764 0.6233 1.4663 1.0946 1.0946 0.9804 0.9804 0.6479 0.6479 0.7264 0.6132 0.6132 0.0417 0.0714 0.4996 0.4996 0.5145 0.4031 0.1578 0.1604 0.3763 0.3641 0.3402 0.3402 0.1955 0.3198 0.2089 0.2153 0.3022 0.2884 0.2346 0.2443 0.2443 0.2652 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77461181 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.95811738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46072746 PAW double counting = 69373.10025493 -67754.07387740 entropy T*S EENTRO = 0.00074882 eigenvalues EBANDS = -2575.89764204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56142727 eV energy without entropy = -393.56217609 energy(sigma->0) = -393.56167688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5113 total energy-change (2. order) :-0.2062244E-03 (-0.2247963E-06) number of electron 674.0000011 magnetization 0.0048515 augmentation part 200.4672842 magnetization -0.0007864 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.145251 electrons x Angstroem Tr[quadrupol] -14379.231466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction -7.242614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42241E-02 rms(broyden)= 0.42235E-02 rms(prec ) = 0.50838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 10.7094 4.8536 4.8536 2.4357 2.1623 1.6043 1.4966 0.6435 1.1246 1.1246 1.0132 1.0132 0.8230 0.6365 0.6365 0.6182 0.6182 0.0346 0.0780 0.5023 0.5023 0.5084 0.4019 0.4019 0.3888 0.1577 0.1603 0.3582 0.3628 0.1952 0.2051 0.3287 0.2143 0.2340 0.2458 0.2422 0.2655 0.2878 0.2721 0.3065 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40910657 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406622.07624890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46074407 PAW double counting = 69373.16259378 -67754.13633464 entropy T*S EENTRO = 0.00075525 eigenvalues EBANDS = -2568.41411616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56163350 eV energy without entropy = -393.56238874 energy(sigma->0) = -393.56188525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3911 total energy-change (2. order) :-0.1553954E-03 (-0.1200526E-06) number of electron 674.0000011 magnetization 0.0046965 augmentation part 200.4674756 magnetization -0.0000947 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.146330 electrons x Angstroem Tr[quadrupol] -14379.057075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000626 eV added-field ion interaction -10.789155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38220E-02 rms(broyden)= 0.38214E-02 rms(prec ) = 0.46097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 10.7515 4.9772 4.9772 2.4570 2.1259 0.6824 1.5827 1.4801 1.3395 1.3395 0.9855 0.9855 0.8691 0.6059 0.6059 0.6301 0.6301 0.0365 0.5183 0.5183 0.0777 0.5042 0.4374 0.4374 0.3952 0.3577 0.3568 0.3568 0.1577 0.1603 0.1951 0.1951 0.2170 0.2170 0.3119 0.2973 0.2973 0.2837 0.2700 0.2562 0.2388 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.86255655 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406622.08091359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46059611 PAW double counting = 69373.13170198 -67754.10523913 entropy T*S EENTRO = 0.00075311 eigenvalues EBANDS = -2564.86311046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56178889 eV energy without entropy = -393.56254200 energy(sigma->0) = -393.56203993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3526 total energy-change (2. order) :-0.1030621E-03 (-0.6631550E-07) number of electron 674.0000011 magnetization 0.0026119 augmentation part 200.4677556 magnetization -0.0018774 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.146558 electrons x Angstroem Tr[quadrupol] -14378.968557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000628 eV added-field ion interaction -12.555099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31087E-02 rms(broyden)= 0.31079E-02 rms(prec ) = 0.35568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 10.8694 5.4467 4.9768 2.4573 2.1568 1.5275 1.5275 1.5939 1.4746 0.6539 0.9517 0.9517 0.8679 0.5792 0.5792 0.6434 0.6434 0.0321 0.5723 0.5723 0.4942 0.4942 0.5289 0.0751 0.4016 0.3820 0.3688 0.1575 0.1599 0.3496 0.1848 0.1912 0.3188 0.3065 0.2953 0.2953 0.2162 0.2162 0.2708 0.2708 0.2360 0.2400 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.09661032 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406622.04916520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46046209 PAW double counting = 69373.06928677 -67754.04239560 entropy T*S EENTRO = 0.00074256 eigenvalues EBANDS = -2563.12929943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56189195 eV energy without entropy = -393.56263451 energy(sigma->0) = -393.56213947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6096 total energy-change (2. order) :-0.1580801E-03 (-0.3681395E-06) number of electron 674.0000011 magnetization 0.0012930 augmentation part 200.4688478 magnetization -0.0016169 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.146081 electrons x Angstroem Tr[quadrupol] -14378.924777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction -13.385927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18335E-02 rms(broyden)= 0.18215E-02 rms(prec ) = 0.21400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 10.8926 5.4447 5.0207 2.4749 2.1521 1.6373 1.6373 1.5720 1.4754 0.5937 1.0081 0.8187 0.8187 0.6414 0.6414 0.7340 0.7340 0.6431 0.6003 0.6003 0.0099 0.5287 0.5287 0.0736 0.3951 0.3951 0.3760 0.1574 0.1601 0.1730 0.3478 0.3456 0.3241 0.1957 0.2032 0.2145 0.3058 0.2930 0.2758 0.2758 0.2706 0.2522 0.2360 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.26578622 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.94831082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46010159 PAW double counting = 69372.97298285 -67753.94594953 entropy T*S EENTRO = 0.00070948 eigenvalues EBANDS = -2562.39923636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56205003 eV energy without entropy = -393.56275951 energy(sigma->0) = -393.56228653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) :-0.9138668E-04 (-0.1395619E-06) number of electron 674.0000011 magnetization 0.0032575 augmentation part 200.4689918 magnetization 0.0016806 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.146290 electrons x Angstroem Tr[quadrupol] -14378.900477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000626 eV added-field ion interaction -13.841519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12779E-02 rms(broyden)= 0.12731E-02 rms(prec ) = 0.14694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 10.1467 5.0316 4.5788 2.6244 1.9688 1.6105 1.6105 1.4829 0.3956 1.0752 0.9915 0.8505 0.8505 0.7316 0.6868 0.6868 0.6024 0.6024 0.0107 0.0692 0.4634 0.4634 0.4628 0.3948 0.3948 0.1588 0.1757 0.1839 0.2040 0.3446 0.3446 0.3176 0.3176 0.2226 0.2858 0.2730 0.2787 0.2373 0.2534 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.81019232 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.87922457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45971932 PAW double counting = 69372.88577226 -67753.85909198 entropy T*S EENTRO = 0.00070636 eigenvalues EBANDS = -2562.01208167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56214142 eV energy without entropy = -393.56284778 energy(sigma->0) = -393.56237688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4109 total energy-change (2. order) : 0.3153975E-05 (-0.8068964E-07) number of electron 674.0000011 magnetization 0.0032575 augmentation part 200.4689918 magnetization 0.0016806 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.144728 electrons x Angstroem Tr[quadrupol] -14379.181231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction -8.080140 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57158538 Ewald energy TEWEN = 356767.08123322 -Hartree energ DENC = -406621.76760699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45945463 PAW double counting = 69372.90095142 -67753.87424357 entropy T*S EENTRO = 0.00069322 eigenvalues EBANDS = -2567.88483889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56213827 eV energy without entropy = -393.56283148 energy(sigma->0) = -393.56236934 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8596 2 -73.8483 3 -73.8572 4 -73.8515 5 -73.8468 6 -73.8426 7 -73.8441 8 -73.8480 9 -73.8553 10 -73.8554 11 -73.8596 12 -73.8494 13 -73.8548 14 -73.8568 15 -73.8516 16 -73.8558 17 -74.3606 18 -74.3577 19 -74.3506 20 -74.3344 21 -74.3542 22 -74.3491 23 -74.3523 24 -74.3624 25 -74.3407 26 -74.3425 27 -74.3339 28 -74.3392 29 -74.3617 30 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271 -1.5010 1.00000 272 -1.4961 1.00000 273 -1.4916 1.00000 274 -1.4640 1.00000 275 -1.4335 1.00000 276 -1.4292 1.00000 277 -1.4261 1.00000 278 -1.3985 1.00000 279 -1.3865 1.00000 280 -1.3818 1.00000 281 -1.3762 1.00000 282 -1.3757 1.00000 283 -1.3721 1.00000 284 -1.3686 1.00000 285 -1.3613 1.00000 286 -1.2921 1.00000 287 -1.2469 1.00000 288 -1.2343 1.00000 289 -1.2304 1.00000 290 -1.2268 1.00000 291 -1.2235 1.00000 292 -1.2208 1.00000 293 -1.2039 1.00000 294 -1.1153 1.00000 295 -1.1084 1.00000 296 -1.1034 1.00000 297 -0.9480 1.00000 298 -0.9268 1.00000 299 -0.9061 1.00000 300 -0.7084 1.00000 301 -0.7050 1.00000 302 -0.6976 1.00000 303 -0.6930 1.00000 304 -0.6911 1.00000 305 -0.6853 1.00000 306 -0.6410 1.00000 307 -0.6401 1.00000 308 -0.6338 1.00000 309 -0.5284 1.00000 310 -0.5146 1.00000 311 -0.4993 1.00000 312 -0.4983 1.00000 313 -0.4883 1.00000 314 -0.4489 1.00000 315 -0.3977 1.00000 316 -0.3908 1.00000 317 -0.3430 1.00000 318 -0.2953 1.00043 319 -0.2909 1.00065 320 -0.2882 1.00085 321 -0.2551 1.01065 322 -0.1884 0.90773 323 -0.1754 0.75230 324 -0.1309 0.09110 325 -0.1269 0.05672 326 -0.1238 0.03376 327 -0.1180 0.00167 328 -0.1162 -0.00575 329 -0.1155 -0.00857 330 -0.1143 -0.01287 331 -0.1121 -0.01942 332 -0.1108 -0.02277 333 -0.1089 -0.02673 334 -0.1069 -0.03009 335 -0.1000 -0.03531 336 -0.0679 -0.01308 337 -0.0672 -0.01260 338 -0.0632 -0.00998 339 0.0538 -0.00000 340 0.0966 -0.00000 341 0.1092 -0.00000 342 0.1102 -0.00000 343 0.1115 -0.00000 344 0.1135 -0.00000 345 0.1137 -0.00000 346 0.1233 -0.00000 347 0.1339 -0.00000 348 0.1358 -0.00000 349 0.1421 -0.00000 350 0.1428 -0.00000 351 0.1464 -0.00000 352 0.1472 -0.00000 353 0.2321 -0.00000 354 0.4035 -0.00000 355 0.4041 -0.00000 356 0.4052 -0.00000 357 0.4395 -0.00000 358 0.4416 -0.00000 359 0.4486 -0.00000 360 0.4856 -0.00000 361 0.7477 -0.00000 362 0.7811 -0.00000 363 0.8253 -0.00000 364 1.7158 0.00000 365 1.8963 0.00000 366 1.8977 0.00000 367 1.8986 0.00000 368 1.8998 0.00000 369 1.9000 0.00000 370 1.9063 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| | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.90296 E6 (eV) : -20.0554 E8 (eV) : -17.8476 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 392266.88748391243.33562************ -514.19925 -430.65716 151.29969 Hartree402350.09849401682.76202************ -329.03844 -236.21499 120.33016 E(xc) -2999.23980 -2999.55928 -3017.63770 -0.31554 -0.51085 -0.22286 Local ************************811981.85300 821.56608 644.38053 -261.69270 n-local 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-.250E+02 0.205E+02 -.532E-02 0.944E-04 -.598E-02 ----------------------------------------------------------------------------------------------- -.109E+03 0.441E+02 -.744E+02 0.171E-12 0.000E+00 -.182E-10 0.109E+03 -.441E+02 0.714E+02 -.169E-01 -.303E-02 0.295E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98208 6.35514 0.06315 0.003483 0.008913 -0.250343 9.59621 8.75553 0.06315 0.002770 0.015096 -0.261709 8.21035 6.35514 0.06315 0.007755 0.001500 -0.228131 6.82449 8.75553 0.06315 0.007658 0.019980 -0.246173 12.36794 3.95476 0.06315 -0.007169 -0.005567 -0.246355 10.98208 1.55437 0.06315 0.008124 0.005820 -0.258369 9.59621 3.95476 0.06315 0.009434 0.005377 -0.259495 2.66690 1.55437 0.06315 -0.009947 0.001641 -0.274180 15.13966 8.75553 0.06315 0.003168 0.017178 -0.233306 13.75380 6.35514 0.06315 -0.006772 0.006020 -0.239682 12.36794 8.75553 0.06315 -0.009864 0.006932 -0.236539 5.43863 6.35514 0.06315 -0.001889 0.006888 -0.249999 8.21035 1.55437 0.06315 0.009196 -0.001656 -0.257122 6.82449 3.95476 0.06315 0.013715 0.001893 -0.228168 5.43863 1.55437 0.06315 -0.003564 0.000563 -0.236708 4.05277 3.95476 0.06315 -0.007356 -0.002645 -0.239021 12.36792 7.15526 2.32624 0.005109 -0.013921 0.234610 10.98205 4.75487 2.32624 -0.000770 -0.014565 0.224739 9.59619 7.15526 2.32624 0.002898 0.007272 0.247671 13.75378 4.75487 2.32624 0.057530 0.014625 0.277027 10.98205 9.55564 2.32624 -0.006586 -0.012825 0.244637 4.05274 2.35449 2.32624 0.020654 0.017426 0.256857 8.21033 9.55564 2.32624 0.012197 -0.005396 0.194068 12.36792 2.35449 2.32624 0.032875 0.016454 0.242901 8.21033 4.75487 2.32624 -0.046848 0.009081 0.296485 6.82447 7.15526 2.32624 -0.041011 -0.050510 0.286589 5.43860 4.75487 2.32624 -0.024314 0.022637 0.347836 15.13964 7.15526 2.32624 0.020361 -0.076091 0.300359 9.59619 2.35449 2.32624 -0.014277 0.009750 0.221189 13.75378 9.55564 2.32624 0.001135 -0.018619 0.237426 6.82447 2.35449 2.32624 -0.029356 0.014172 0.273369 16.52550 9.55564 2.32624 -0.006661 -0.087822 0.279949 5.44039 3.15043 4.59804 -0.020607 0.000731 -0.024384 4.05725 5.54873 4.60264 -0.066480 -0.025111 -0.173182 2.66891 3.14954 4.58757 -0.005079 -0.006757 -0.004537 12.36516 5.54485 4.58091 0.016584 0.004319 0.019686 6.82620 0.74897 4.58291 0.005372 0.010786 0.025682 10.98034 7.94698 4.58384 -0.008568 -0.001640 0.020767 4.05059 0.74706 4.58243 0.001664 -0.000314 0.011269 13.75206 7.94995 4.58167 0.002121 0.000628 0.023642 9.59425 5.54544 4.58385 0.000890 -0.036895 0.036067 8.20946 3.15090 4.58531 0.044350 -0.015609 -0.047032 6.82033 5.55004 4.60184 0.014480 -0.000883 -0.035861 10.98086 3.14489 4.58333 -0.023357 0.037802 0.065842 8.20830 7.94797 4.58322 0.007649 0.033524 0.014656 1.27682 0.74800 4.57993 0.020929 0.001628 0.033579 5.43686 7.94431 4.59248 0.029610 -0.091922 0.138702 9.59724 0.75044 4.58113 -0.022517 0.001972 0.039031 6.84088 3.92678 6.89574 0.014339 -0.047914 0.084532 5.43733 1.52398 6.88377 -0.022473 0.098355 0.015226 4.03953 3.92514 6.89812 -0.040581 -0.130521 -0.358483 8.21027 1.53258 6.89050 -0.004362 0.119416 0.210075 5.43269 6.35447 6.90994 0.039805 -0.137584 -0.404930 15.12826 8.75497 6.88042 0.027416 -0.050391 0.046347 13.72933 6.34751 6.87626 0.007625 -0.008177 -0.095560 12.36152 8.74119 6.88831 -0.002024 -0.004889 -0.027611 2.66069 1.52978 6.88410 0.032774 0.063039 0.007668 12.35669 3.93715 6.88573 0.083746 0.001033 -0.003259 10.98145 1.53863 6.89186 0.010055 -0.020357 -0.052741 9.60493 3.93746 6.89723 -0.239211 -0.062634 0.423573 9.59492 8.73762 6.88886 -0.003033 -0.008598 -0.017022 8.22969 6.34408 6.89579 -0.084400 -0.015508 0.057778 6.83199 8.74908 6.88509 -0.018397 -0.028849 0.024740 10.97927 6.33931 6.89179 0.004195 0.017032 -0.031807 8.46371 3.25943 9.21480 1.275899 0.403313 1.085502 8.12973 5.47585 9.13651 1.497430 0.654430 -2.328631 5.57999 4.99088 9.41539 5.098176 -4.585641 1.887102 5.14290 6.27539 9.39517 2.396208 10.300364 3.141476 7.92628 5.15469 9.99641 16.450900 23.350637 -20.997346 4.91380 5.49766 9.17160 -8.512216 -4.866104 -5.051446 8.82599 3.65320 10.63429 3.877739 -10.314916 -0.882736 6.63708 4.65673 10.63623 -81.661422 8.059266 -13.060244 7.61654 4.37601 10.98246 59.773093 -22.616661 35.963455 ----------------------------------------------------------------------------------- total drift: 0.000676 0.000330 0.002390 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -431.4650969458 eV energy without entropy= -431.4657901633 energy(sigma->0) = -431.46532802 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.203 7.798 2 0.377 0.218 7.204 7.799 3 0.376 0.218 7.204 7.798 4 0.377 0.218 7.204 7.799 5 0.376 0.218 7.205 7.799 6 0.377 0.217 7.206 7.800 7 0.377 0.218 7.205 7.799 8 0.376 0.218 7.205 7.799 9 0.377 0.218 7.203 7.798 10 0.377 0.218 7.203 7.798 11 0.377 0.218 7.203 7.798 12 0.377 0.218 7.204 7.799 13 0.377 0.218 7.204 7.799 14 0.377 0.218 7.204 7.798 15 0.377 0.218 7.204 7.799 16 0.377 0.218 7.204 7.798 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.198 7.843 19 0.367 0.277 7.199 7.843 20 0.366 0.276 7.200 7.842 21 0.367 0.277 7.199 7.843 22 0.367 0.276 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.367 0.277 7.197 7.842 25 0.366 0.276 7.200 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.200 7.842 29 0.367 0.277 7.198 7.842 30 0.367 0.277 7.198 7.843 31 0.367 0.276 7.199 7.842 32 0.367 0.277 7.199 7.843 33 0.364 0.271 7.197 7.832 34 0.364 0.270 7.200 7.834 35 0.365 0.272 7.196 7.833 36 0.365 0.273 7.197 7.835 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.197 7.834 40 0.365 0.273 7.197 7.835 41 0.365 0.272 7.199 7.836 42 0.366 0.271 7.200 7.837 43 0.364 0.271 7.198 7.833 44 0.366 0.273 7.197 7.836 45 0.365 0.271 7.200 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.274 7.189 7.829 48 0.366 0.273 7.198 7.837 49 0.371 0.214 7.218 7.804 50 0.376 0.215 7.203 7.793 51 0.366 0.205 7.220 7.792 52 0.373 0.218 7.201 7.791 53 0.358 0.221 7.205 7.784 54 0.376 0.215 7.205 7.796 55 0.374 0.212 7.210 7.796 56 0.376 0.216 7.201 7.793 57 0.376 0.215 7.201 7.791 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.203 7.792 60 0.371 0.221 7.197 7.789 61 0.377 0.216 7.200 7.793 62 0.381 0.221 7.212 7.814 63 0.375 0.215 7.204 7.793 64 0.376 0.216 7.201 7.793 65 0.727 0.139 0.053 0.919 66 1.149 0.755 0.391 2.294 67 1.329 0.920 0.489 2.737 68 1.366 0.901 0.501 2.768 69 0.148 0.708 0.000 0.857 70 0.146 0.669 0.000 0.815 71 0.156 0.630 0.000 0.787 72 0.161 0.742 0.001 0.904 73 0.503 0.896 0.384 1.783 -------------------------------------------------- tot 29.40 22.07 462.70 514.18 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 0.000 0.000 2 -0.000 -0.000 0.000 0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 0.000 0.000 9 -0.000 -0.000 0.000 0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 -0.000 0.000 0.000 12 -0.000 -0.000 0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 0.000 0.000 21 -0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 -0.000 -0.000 -0.000 -0.000 26 -0.000 -0.000 -0.000 -0.000 27 -0.000 -0.000 -0.000 -0.000 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 -0.000 -0.000 -0.000 30 -0.000 -0.000 -0.000 -0.000 31 -0.000 -0.000 -0.000 -0.000 32 -0.000 -0.000 0.000 0.000 33 0.000 -0.000 -0.000 -0.000 34 -0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 -0.000 -0.000 37 0.000 -0.000 -0.000 -0.000 38 -0.000 -0.000 -0.000 -0.000 39 0.000 -0.000 0.000 0.000 40 -0.000 -0.000 -0.000 -0.000 41 -0.000 -0.000 -0.000 -0.000 42 -0.000 -0.000 -0.000 -0.000 43 -0.000 -0.000 -0.000 -0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 0.000 0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 0.000 0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 0.000 0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 -0.000 0.000 0.000 61 0.000 0.000 -0.000 0.000 62 0.000 0.000 0.000 0.000 63 0.000 0.000 0.000 0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6789.435 User time (sec): 5411.884 System time (sec): 1377.550 Elapsed time (sec): 6794.176 Maximum memory used (kb): 219180. Average memory used (kb): N/A Minor page faults: 300237 Major page faults: 7 Voluntary context switches: 3882